benzyl 3-fluoro-4-formylbenzoate;4-O-benzyl 1-O-methyl 2-fluorobenzene-1,4-dicarboxylate;4-(dibromomethyl)-2-fluorobenzoic acid;4-(dibromomethyl)-3-fluorobenzoic acid;2-fluoro-4-formylbenzoic acid;3-fluoro-4-formylbenzoic acid;2-fluoro-4-methoxycarbonylbenzoic acid;3-fluoro-4-methoxycarbonylbenzoic acid;2-fluoro-4-methylbenzoic acid;3-fluoro-4-methylbenzoic acid;2-fluoro-4-phenylmethoxycarbonylbenzoic acid;2-hydroxyacetonitrile;methyl 2-fluoro-4-formylbenzoate;methyl 3-fluoro-4-formylbenzoate

C132H100Br4F13NO40 — CID 160727408

IUPACbenzyl 3-fluoro-4-formylbenzoate;4-O-benzyl 1-O-methyl 2-fluorobenzene-1,4-dicarboxylate;4-(dibromomethyl)-2-fluorobenzoic acid;4-(dibromomethyl)-3-fluorobenzoic acid;2-fluoro-4-formylbenzoic acid;3-fluoro-4-formylbenzoic acid;2-fluoro-4-methoxycarbonylbenzoic acid;3-fluoro-4-methoxycarbonylbenzoic acid;2-fluoro-4-methylbenzoic acid;3-fluoro-4-methylbenzoic acid;2-fluoro-4-phenylmethoxycarbonylbenzoic acid;2-hydroxyacetonitrile;methyl 2-fluoro-4-formylbenzoate;methyl 3-fluoro-4-formylbenzoate
SMILESCOC(=O)c1ccc(C(=O)O)c(F)c1.COC(=O)c1ccc(C(=O)O)cc1F.COC(=O)c1ccc(C(=O)OCc2ccccc2)cc1F.COC(=O)c1ccc(C=O)c(F)c1.COC(=O)c1ccc(C=O)cc1F.Cc1ccc(C(=O)O)c(F)c1.Cc1ccc(C(=O)O)cc1F.N#CCO.O=C(O)c1ccc(C(Br)Br)c(F)c1.O=C(O)c1ccc(C(Br)Br)cc1F.O=C(OCc1ccccc1)c1ccc(C(=O)O)c(F)c1.O=Cc1ccc(C(=O)O)c(F)c1.O=Cc1ccc(C(=O)O)cc1F.O=Cc1ccc(C(=O)OCc2ccccc2)cc1F
InChIInChI=1S/C16H13FO4.C15H11FO4.C15H11FO3.2C9H7FO4.2C9H7FO3.2C8H5Br2FO2.2C8H5FO3.2C8H7FO2.C2H3NO/c1-20-16(19)13-8-7-12(9-14(13)17)15(18)21-10-11-5-3-2-4-6-11;16-13-8-11(6-7-12(13)14(17)18)15(19)20-9-10-4-2-1-3-5-10;16-14-8-12(6-7-13(14)9-17)15(18)19-10-11-4-2-1-3-5-11;1-14-9(13)5-2-3-6(8(11)12)7(10)4-5;1-14-9(13)6-3-2-5(8(11)12)4-7(6)10;1-13-9(12)6-2-3-7(5-11)8(10)4-6;1-13-9(12)7-3-2-6(5-11)4-8(7)10;9-7(10)5-2-1-4(8(12)13)3-6(5)11;9-7(10)4-1-2-5(8(12)13)6(11)3-4;9-7-3-5(8(11)12)1-2-6(7)4-10;9-7-3-5(4-10)1-2-6(7)8(11)12;1-5-2-3-6(8(10)11)4-7(5)9;1-5-2-3-6(8(10)11)7(9)4-5;3-1-2-4/h2-9H,10H2,1H3;1-8H,9H2,(H,17,18);1-9H,10H2;2*2-4H,1H3,(H,11,12);2*2-5H,1H3;2*1-3,7H,(H,12,13);2*1-4H,(H,11,12);2*2-4H,1H3,(H,10,11);4H,2H2
InChIKeyRTWVHHXSOBEDHP-UHFFFAOYSA-N
MW2906.81 g/mol
LogP26.78
Rot. Bonds30

About benzyl 3-fluoro-4-formylbenzoate;4-O-benzyl 1-O-methyl 2-fluorobenzene-1,4-dicarboxylate;4-(dibromomethyl)-2-fluorobenzoic acid;4-(dibromomethyl)-3-fluorobenzoic acid;2-fluoro-4-formylbenzoic acid;3-fluoro-4-formylbenzoic acid;2-fluoro-4-methoxycarbonylbenzoic acid;3-fluoro-4-methoxycarbonylbenzoic acid;2-fluoro-4-methylbenzoic acid;3-fluoro-4-methylbenzoic acid;2-fluoro-4-phenylmethoxycarbonylbenzoic acid;2-hydroxyacetonitrile;methyl 2-fluoro-4-formylbenzoate;methyl 3-fluoro-4-formylbenzoate

benzyl 3-fluoro-4-formylbenzoate;4-O-benzyl 1-O-methyl 2-fluorobenzene-1,4-dicarboxylate;4-(dibromomethyl)-2-fluorobenzoic acid;4-(dibromomethyl)-3-fluorobenzoic acid;2-fluoro-4-formylbenzoic acid;3-fluoro-4-formylbenzoic acid;2-fluoro-4-methoxycarbonylbenzoic acid;3-fluoro-4-methoxycarbonylbenzoic acid;2-fluoro-4-methylbenzoic acid;3-fluoro-4-methylbenzoic acid;2-fluoro-4-phenylmethoxycarbonylbenzoic acid;2-hydroxyacetonitrile;methyl 2-fluoro-4-formylbenzoate;methyl 3-fluoro-4-formylbenzoate (PubChem CID 160727408) has the molecular formula C132H100Br4F13NO40 and a molecular weight of 2906.81 g/mol. Its IUPAC name is benzyl 3-fluoro-4-formylbenzoate;4-O-benzyl 1-O-methyl 2-fluorobenzene-1,4-dicarboxylate;4-(dibromomethyl)-2-fluorobenzoic acid;4-(dibromomethyl)-3-fluorobenzoic acid;2-fluoro-4-formylbenzoic acid;3-fluoro-4-formylbenzoic acid;2-fluoro-4-methoxycarbonylbenzoic acid;3-fluoro-4-methoxycarbonylbenzoic acid;2-fluoro-4-methylbenzoic acid;3-fluoro-4-methylbenzoic acid;2-fluoro-4-phenylmethoxycarbonylbenzoic acid;2-hydroxyacetonitrile;methyl 2-fluoro-4-formylbenzoate;methyl 3-fluoro-4-formylbenzoate.

Molecular Properties

Compound Namebenzyl 3-fluoro-4-formylbenzoate;4-O-benzyl 1-O-methyl 2-fluorobenzene-1,4-dicarboxylate;4-(dibromomethyl)-2-fluorobenzoic acid;4-(dibromomethyl)-3-fluorobenzoic acid;2-fluoro-4-formylbenzoic acid;3-fluoro-4-formylbenzoic acid;2-fluoro-4-methoxycarbonylbenzoic acid;3-fluoro-4-methoxycarbonylbenzoic acid;2-fluoro-4-methylbenzoic acid;3-fluoro-4-methylbenzoic acid;2-fluoro-4-phenylmethoxycarbonylbenzoic acid;2-hydroxyacetonitrile;methyl 2-fluoro-4-formylbenzoate;methyl 3-fluoro-4-formylbenzoate
PubChem CID160727408
Molecular FormulaC132H100Br4F13NO40
Molecular Weight2906.81 g/mol
Exact Mass2901.23
IUPAC Namebenzyl 3-fluoro-4-formylbenzoate;4-O-benzyl 1-O-methyl 2-fluorobenzene-1,4-dicarboxylate;4-(dibromomethyl)-2-fluorobenzoic acid;4-(dibromomethyl)-3-fluorobenzoic acid;2-fluoro-4-formylbenzoic acid;3-fluoro-4-formylbenzoic acid;2-fluoro-4-methoxycarbonylbenzoic acid;3-fluoro-4-methoxycarbonylbenzoic acid;2-fluoro-4-methylbenzoic acid;3-fluoro-4-methylbenzoic acid;2-fluoro-4-phenylmethoxycarbonylbenzoic acid;2-hydroxyacetonitrile;methyl 2-fluoro-4-formylbenzoate;methyl 3-fluoro-4-formylbenzoate
SMILESCOC(=O)c1ccc(C(=O)O)c(F)c1.COC(=O)c1ccc(C(=O)O)cc1F.COC(=O)c1ccc(C(=O)OCc2ccccc2)cc1F.COC(=O)c1ccc(C=O)c(F)c1.COC(=O)c1ccc(C=O)cc1F.Cc1ccc(C(=O)O)c(F)c1.Cc1ccc(C(=O)O)cc1F.N#CCO.O=C(O)c1ccc(C(Br)Br)c(F)c1.O=C(O)c1ccc(C(Br)Br)cc1F.O=C(OCc1ccccc1)c1ccc(C(=O)O)c(F)c1.O=Cc1ccc(C(=O)O)c(F)c1.O=Cc1ccc(C(=O)O)cc1F.O=Cc1ccc(C(=O)OCc2ccccc2)cc1F
InChIInChI=1S/C16H13FO4.C15H11FO4.C15H11FO3.2C9H7FO4.2C9H7FO3.2C8H5Br2FO2.2C8H5FO3.2C8H7FO2.C2H3NO/c1-20-16(19)13-8-7-12(9-14(13)17)15(18)21-10-11-5-3-2-4-6-11;16-13-8-11(6-7-12(13)14(17)18)15(19)20-9-10-4-2-1-3-5-10;16-14-8-12(6-7-13(14)9-17)15(18)19-10-11-4-2-1-3-5-11;1-14-9(13)5-2-3-6(8(11)12)7(10)4-5;1-14-9(13)6-3-2-5(8(11)12)4-7(6)10;1-13-9(12)6-2-3-7(5-11)8(10)4-6;1-13-9(12)7-3-2-6(5-11)4-8(7)10;9-7(10)5-2-1-4(8(12)13)3-6(5)11;9-7(10)4-1-2-5(8(12)13)6(11)3-4;9-7-3-5(8(11)12)1-2-6(7)4-10;9-7-3-5(4-10)1-2-6(7)8(11)12;1-5-2-3-6(8(10)11)4-7(5)9;1-5-2-3-6(8(10)11)7(9)4-5;3-1-2-4/h2-9H,10H2,1H3;1-8H,9H2,(H,17,18);1-9H,10H2;2*2-4H,1H3,(H,11,12);2*2-5H,1H3;2*1-3,7H,(H,12,13);2*1-4H,(H,11,12);2*2-4H,1H3,(H,10,11);4H,2H2
InChIKeyRTWVHHXSOBEDHP-UHFFFAOYSA-N
XLogP26.78
TPSA675.47 Ų
H-Bond Donors10
H-Bond Acceptors32
Rotatable Bonds30
Heavy Atoms190
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002906.81
LogP ≤ 526.78
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

Analyze benzyl 3-fluoro-4-formylbenzoate;4-O-benzyl 1-O-methyl 2-fluorobenzene-1,4-dicarboxylate;4-(dibromomethyl)-2-fluorobenzoic acid;4-(dibromomethyl)-3-fluorobenzoic acid;2-fluoro-4-formylbenzoic acid;3-fluoro-4-formylbenzoic acid;2-fluoro-4-methoxycarbonylbenzoic acid;3-fluoro-4-methoxycarbonylbenzoic acid;2-fluoro-4-methylbenzoic acid;3-fluoro-4-methylbenzoic acid;2-fluoro-4-phenylmethoxycarbonylbenzoic acid;2-hydroxyacetonitrile;methyl 2-fluoro-4-formylbenzoate;methyl 3-fluoro-4-formylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-fluoro-4-formylbenzoate;4-O-benzyl 1-O-methyl 2-fluorobenzene-1,4-dicarboxylate;4-(dibromomethyl)-2-fluorobenzoic acid;4-(dibromomethyl)-3-fluorobenzoic acid;2-fluoro-4-formylbenzoic acid;3-fluoro-4-formylbenzoic acid;2-fluoro-4-methoxycarbonylbenzoic acid;3-fluoro-4-methoxycarbonylbenzoic acid;2-fluoro-4-methylbenzoic acid;3-fluoro-4-methylbenzoic acid;2-fluoro-4-phenylmethoxycarbonylbenzoic acid;2-hydroxyacetonitrile;methyl 2-fluoro-4-formylbenzoate;methyl 3-fluoro-4-formylbenzoate?
The IUPAC name of benzyl 3-fluoro-4-formylbenzoate;4-O-benzyl 1-O-methyl 2-fluorobenzene-1,4-dicarboxylate;4-(dibromomethyl)-2-fluorobenzoic acid;4-(dibromomethyl)-3-fluorobenzoic acid;2-fluoro-4-formylbenzoic acid;3-fluoro-4-formylbenzoic acid;2-fluoro-4-methoxycarbonylbenzoic acid;3-fluoro-4-methoxycarbonylbenzoic acid;2-fluoro-4-methylbenzoic acid;3-fluoro-4-methylbenzoic acid;2-fluoro-4-phenylmethoxycarbonylbenzoic acid;2-hydroxyacetonitrile;methyl 2-fluoro-4-formylbenzoate;methyl 3-fluoro-4-formylbenzoate (CID 160727408) is benzyl 3-fluoro-4-formylbenzoate;4-O-benzyl 1-O-methyl 2-fluorobenzene-1,4-dicarboxylate;4-(dibromomethyl)-2-fluorobenzoic acid;4-(dibromomethyl)-3-fluorobenzoic acid;2-fluoro-4-formylbenzoic acid;3-fluoro-4-formylbenzoic acid;2-fluoro-4-methoxycarbonylbenzoic acid;3-fluoro-4-methoxycarbonylbenzoic acid;2-fluoro-4-methylbenzoic acid;3-fluoro-4-methylbenzoic acid;2-fluoro-4-phenylmethoxycarbonylbenzoic acid;2-hydroxyacetonitrile;methyl 2-fluoro-4-formylbenzoate;methyl 3-fluoro-4-formylbenzoate.
What is the SMILES notation for benzyl 3-fluoro-4-formylbenzoate;4-O-benzyl 1-O-methyl 2-fluorobenzene-1,4-dicarboxylate;4-(dibromomethyl)-2-fluorobenzoic acid;4-(dibromomethyl)-3-fluorobenzoic acid;2-fluoro-4-formylbenzoic acid;3-fluoro-4-formylbenzoic acid;2-fluoro-4-methoxycarbonylbenzoic acid;3-fluoro-4-methoxycarbonylbenzoic acid;2-fluoro-4-methylbenzoic acid;3-fluoro-4-methylbenzoic acid;2-fluoro-4-phenylmethoxycarbonylbenzoic acid;2-hydroxyacetonitrile;methyl 2-fluoro-4-formylbenzoate;methyl 3-fluoro-4-formylbenzoate?
The canonical SMILES for benzyl 3-fluoro-4-formylbenzoate;4-O-benzyl 1-O-methyl 2-fluorobenzene-1,4-dicarboxylate;4-(dibromomethyl)-2-fluorobenzoic acid;4-(dibromomethyl)-3-fluorobenzoic acid;2-fluoro-4-formylbenzoic acid;3-fluoro-4-formylbenzoic acid;2-fluoro-4-methoxycarbonylbenzoic acid;3-fluoro-4-methoxycarbonylbenzoic acid;2-fluoro-4-methylbenzoic acid;3-fluoro-4-methylbenzoic acid;2-fluoro-4-phenylmethoxycarbonylbenzoic acid;2-hydroxyacetonitrile;methyl 2-fluoro-4-formylbenzoate;methyl 3-fluoro-4-formylbenzoate is COC(=O)c1ccc(C(=O)O)c(F)c1.COC(=O)c1ccc(C(=O)O)cc1F.COC(=O)c1ccc(C(=O)OCc2ccccc2)cc1F.COC(=O)c1ccc(C=O)c(F)c1.COC(=O)c1ccc(C=O)cc1F.Cc1ccc(C(=O)O)c(F)c1.Cc1ccc(C(=O)O)cc1F.N#CCO.O=C(O)c1ccc(C(Br)Br)c(F)c1.O=C(O)c1ccc(C(Br)Br)cc1F.O=C(OCc1ccccc1)c1ccc(C(=O)O)c(F)c1.O=Cc1ccc(C(=O)O)c(F)c1.O=Cc1ccc(C(=O)O)cc1F.O=Cc1ccc(C(=O)OCc2ccccc2)cc1F.
What is the InChIKey of benzyl 3-fluoro-4-formylbenzoate;4-O-benzyl 1-O-methyl 2-fluorobenzene-1,4-dicarboxylate;4-(dibromomethyl)-2-fluorobenzoic acid;4-(dibromomethyl)-3-fluorobenzoic acid;2-fluoro-4-formylbenzoic acid;3-fluoro-4-formylbenzoic acid;2-fluoro-4-methoxycarbonylbenzoic acid;3-fluoro-4-methoxycarbonylbenzoic acid;2-fluoro-4-methylbenzoic acid;3-fluoro-4-methylbenzoic acid;2-fluoro-4-phenylmethoxycarbonylbenzoic acid;2-hydroxyacetonitrile;methyl 2-fluoro-4-formylbenzoate;methyl 3-fluoro-4-formylbenzoate?
The InChIKey is RTWVHHXSOBEDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FO4.C15H11FO4.C15H11FO3.2C9H7FO4.2C9H7FO3.2C8H5Br2FO2.2C8H5FO3.2C8H7FO2.C2H3NO/c1-20-16(19)13-8-7-12(9-14(13)17)15(18)21-10-11-5-3-2-4-6-11;16-13-8-11(6-7-12(13)14(17)18)15(19)20-9-10-4-2-1-3-5-10;16-14-8-12(6-7-13(14)9-17)15(18)19-10-11-4-2-1-3-5-11;1-14-9(13)5-2-3-6(8(11)12)7(10)4-5;1-14-9(13)6-3-2-5(8(11)12)4-7(6)10;1-13-9(12)6-2-3-7(5-11)8(10)4-6;1-13-9(12)7-3-2-6(5-11)4-8(7)10;9-7(10)5-2-1-4(8(12)13)3-6(5)11;9-7(10)4-1-2-5(8(12)13)6(11)3-4;9-7-3-5(8(11)12)1-2-6(7)4-10;9-7-3-5(4-10)1-2-6(7)8(11)12;1-5-2-3-6(8(10)11)4-7(5)9;1-5-2-3-6(8(10)11)7(9)4-5;3-1-2-4/h2-9H,10H2,1H3;1-8H,9H2,(H,17,18);1-9H,10H2;2*2-4H,1H3,(H,11,12);2*2-5H,1H3;2*1-3,7H,(H,12,13);2*1-4H,(H,11,12);2*2-4H,1H3,(H,10,11);4H,2H2.
What are the key properties of benzyl 3-fluoro-4-formylbenzoate;4-O-benzyl 1-O-methyl 2-fluorobenzene-1,4-dicarboxylate;4-(dibromomethyl)-2-fluorobenzoic acid;4-(dibromomethyl)-3-fluorobenzoic acid;2-fluoro-4-formylbenzoic acid;3-fluoro-4-formylbenzoic acid;2-fluoro-4-methoxycarbonylbenzoic acid;3-fluoro-4-methoxycarbonylbenzoic acid;2-fluoro-4-methylbenzoic acid;3-fluoro-4-methylbenzoic acid;2-fluoro-4-phenylmethoxycarbonylbenzoic acid;2-hydroxyacetonitrile;methyl 2-fluoro-4-formylbenzoate;methyl 3-fluoro-4-formylbenzoate?
benzyl 3-fluoro-4-formylbenzoate;4-O-benzyl 1-O-methyl 2-fluorobenzene-1,4-dicarboxylate;4-(dibromomethyl)-2-fluorobenzoic acid;4-(dibromomethyl)-3-fluorobenzoic acid;2-fluoro-4-formylbenzoic acid;3-fluoro-4-formylbenzoic acid;2-fluoro-4-methoxycarbonylbenzoic acid;3-fluoro-4-methoxycarbonylbenzoic acid;2-fluoro-4-methylbenzoic acid;3-fluoro-4-methylbenzoic acid;2-fluoro-4-phenylmethoxycarbonylbenzoic acid;2-hydroxyacetonitrile;methyl 2-fluoro-4-formylbenzoate;methyl 3-fluoro-4-formylbenzoate has a molecular weight of 2906.81 g/mol, XLogP of 26.78, 30 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-fluoro-4-formylbenzoate;4-O-benzyl 1-O-methyl 2-fluorobenzene-1,4-dicarboxylate;4-(dibromomethyl)-2-fluorobenzoic acid;4-(dibromomethyl)-3-fluorobenzoic acid;2-fluoro-4-formylbenzoic acid;3-fluoro-4-formylbenzoic acid;2-fluoro-4-methoxycarbonylbenzoic acid;3-fluoro-4-methoxycarbonylbenzoic acid;2-fluoro-4-methylbenzoic acid;3-fluoro-4-methylbenzoic acid;2-fluoro-4-phenylmethoxycarbonylbenzoic acid;2-hydroxyacetonitrile;methyl 2-fluoro-4-formylbenzoate;methyl 3-fluoro-4-formylbenzoate is sourced from PubChem (CID 160727408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).