dimethyl 5-[(2-fluorophenyl)methoxy]benzene-1,3-dicarboxylate;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;3-[(2-fluorophenyl)methoxy]-5-(hydroxymethyl)benzoic acid;3-[(2-fluorophenyl)methoxy]-5-methoxycarbonylbenzoic acid;methyl 3-[(2-fluorophenyl)methoxy]-5-(hydroxymethyl)benzoate

C74H66F4O23 — CID 159016040

IUPACdimethyl 5-[(2-fluorophenyl)methoxy]benzene-1,3-dicarboxylate;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;3-[(2-fluorophenyl)methoxy]-5-(hydroxymethyl)benzoic acid;3-[(2-fluorophenyl)methoxy]-5-methoxycarbonylbenzoic acid;methyl 3-[(2-fluorophenyl)methoxy]-5-(hydroxymethyl)benzoate
SMILESCOC(=O)c1cc(CO)cc(OCc2ccccc2F)c1.COC(=O)c1cc(O)cc(C(=O)OC)c1.COC(=O)c1cc(OCc2ccccc2F)cc(C(=O)O)c1.COC(=O)c1cc(OCc2ccccc2F)cc(C(=O)OC)c1.O=C(O)c1cc(CO)cc(OCc2ccccc2F)c1
InChIInChI=1S/C17H15FO5.C16H13FO5.C16H15FO4.C15H13FO4.C10H10O5/c1-21-16(19)12-7-13(17(20)22-2)9-14(8-12)23-10-11-5-3-4-6-15(11)18;1-21-16(20)12-6-11(15(18)19)7-13(8-12)22-9-10-4-2-3-5-14(10)17;1-20-16(19)13-6-11(9-18)7-14(8-13)21-10-12-4-2-3-5-15(12)17;16-14-4-2-1-3-11(14)9-20-13-6-10(8-17)5-12(7-13)15(18)19;1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-9H,10H2,1-2H3;2-8H,9H2,1H3,(H,18,19);2-8,18H,9-10H2,1H3;1-7,17H,8-9H2,(H,18,19);3-5,11H,1-2H3
InChIKeyJTCGHIAEAWCBTJ-UHFFFAOYSA-N
MW1399.31 g/mol
LogP12.11
Rot. Bonds22

About dimethyl 5-[(2-fluorophenyl)methoxy]benzene-1,3-dicarboxylate;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;3-[(2-fluorophenyl)methoxy]-5-(hydroxymethyl)benzoic acid;3-[(2-fluorophenyl)methoxy]-5-methoxycarbonylbenzoic acid;methyl 3-[(2-fluorophenyl)methoxy]-5-(hydroxymethyl)benzoate

dimethyl 5-[(2-fluorophenyl)methoxy]benzene-1,3-dicarboxylate;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;3-[(2-fluorophenyl)methoxy]-5-(hydroxymethyl)benzoic acid;3-[(2-fluorophenyl)methoxy]-5-methoxycarbonylbenzoic acid;methyl 3-[(2-fluorophenyl)methoxy]-5-(hydroxymethyl)benzoate (PubChem CID 159016040) has the molecular formula C74H66F4O23 and a molecular weight of 1399.31 g/mol. Its IUPAC name is dimethyl 5-[(2-fluorophenyl)methoxy]benzene-1,3-dicarboxylate;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;3-[(2-fluorophenyl)methoxy]-5-(hydroxymethyl)benzoic acid;3-[(2-fluorophenyl)methoxy]-5-methoxycarbonylbenzoic acid;methyl 3-[(2-fluorophenyl)methoxy]-5-(hydroxymethyl)benzoate.

Molecular Properties

Compound Namedimethyl 5-[(2-fluorophenyl)methoxy]benzene-1,3-dicarboxylate;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;3-[(2-fluorophenyl)methoxy]-5-(hydroxymethyl)benzoic acid;3-[(2-fluorophenyl)methoxy]-5-methoxycarbonylbenzoic acid;methyl 3-[(2-fluorophenyl)methoxy]-5-(hydroxymethyl)benzoate
PubChem CID159016040
Molecular FormulaC74H66F4O23
Molecular Weight1399.31 g/mol
Exact Mass1398.39
IUPAC Namedimethyl 5-[(2-fluorophenyl)methoxy]benzene-1,3-dicarboxylate;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;3-[(2-fluorophenyl)methoxy]-5-(hydroxymethyl)benzoic acid;3-[(2-fluorophenyl)methoxy]-5-methoxycarbonylbenzoic acid;methyl 3-[(2-fluorophenyl)methoxy]-5-(hydroxymethyl)benzoate
SMILESCOC(=O)c1cc(CO)cc(OCc2ccccc2F)c1.COC(=O)c1cc(O)cc(C(=O)OC)c1.COC(=O)c1cc(OCc2ccccc2F)cc(C(=O)O)c1.COC(=O)c1cc(OCc2ccccc2F)cc(C(=O)OC)c1.O=C(O)c1cc(CO)cc(OCc2ccccc2F)c1
InChIInChI=1S/C17H15FO5.C16H13FO5.C16H15FO4.C15H13FO4.C10H10O5/c1-21-16(19)12-7-13(17(20)22-2)9-14(8-12)23-10-11-5-3-4-6-15(11)18;1-21-16(20)12-6-11(15(18)19)7-13(8-12)22-9-10-4-2-3-5-14(10)17;1-20-16(19)13-6-11(9-18)7-14(8-13)21-10-12-4-2-3-5-15(12)17;16-14-4-2-1-3-11(14)9-20-13-6-10(8-17)5-12(7-13)15(18)19;1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-9H,10H2,1-2H3;2-8H,9H2,1H3,(H,18,19);2-8,18H,9-10H2,1H3;1-7,17H,8-9H2,(H,18,19);3-5,11H,1-2H3
InChIKeyJTCGHIAEAWCBTJ-UHFFFAOYSA-N
XLogP12.11
TPSA330.01 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds22
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001399.31
LogP ≤ 512.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze dimethyl 5-[(2-fluorophenyl)methoxy]benzene-1,3-dicarboxylate;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;3-[(2-fluorophenyl)methoxy]-5-(hydroxymethyl)benzoic acid;3-[(2-fluorophenyl)methoxy]-5-methoxycarbonylbenzoic acid;methyl 3-[(2-fluorophenyl)methoxy]-5-(hydroxymethyl)benzoate with MolForge

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Related Compounds

methyl 3-(hydroxymethyl)-5-phenylmethoxybenzoate
CID 24813623
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
methyl 4-fluoro-3-[[4-(hydroxymethyl)phenoxy]methyl]benzoate
CID 110027237
5-[(2-fluorophenyl)methoxy]pyridine-3-carboxylic acid
CID 63852379
4-[(2-fluorophenyl)methoxy]-3,5-dimethylbenzoic acid
CID 28932941
dimethyl 5-[[3-[[3,5-bis[[3,5-bis[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenoxy]methyl]phenyl]methoxy]-5-[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenyl]methoxy]benzene-1,3-dicarboxylate
CID 23245644
lithium;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;5-hydroxybenzene-1,3-dicarboxylic acid;hydroxide
CID 157422801
4-[[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid
CID 4720686
methyl 3-hydroxy-5-(hydroxymethoxy)benzoate
CID 143054476
methyl 2-fluoro-6-(phenoxymethyl)benzoate
CID 150404224
3-(hydroxymethyl)-5-methoxybenzoic acid
CID 66589238
benzyl 3,5-bis(phenylmethoxy)benzoate;3,5-dihydroxybenzoic acid
CID 158844750

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(2-fluorophenyl)methoxy]benzene-1,3-dicarboxylate;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;3-[(2-fluorophenyl)methoxy]-5-(hydroxymethyl)benzoic acid;3-[(2-fluorophenyl)methoxy]-5-methoxycarbonylbenzoic acid;methyl 3-[(2-fluorophenyl)methoxy]-5-(hydroxymethyl)benzoate?
The IUPAC name of dimethyl 5-[(2-fluorophenyl)methoxy]benzene-1,3-dicarboxylate;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;3-[(2-fluorophenyl)methoxy]-5-(hydroxymethyl)benzoic acid;3-[(2-fluorophenyl)methoxy]-5-methoxycarbonylbenzoic acid;methyl 3-[(2-fluorophenyl)methoxy]-5-(hydroxymethyl)benzoate (CID 159016040) is dimethyl 5-[(2-fluorophenyl)methoxy]benzene-1,3-dicarboxylate;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;3-[(2-fluorophenyl)methoxy]-5-(hydroxymethyl)benzoic acid;3-[(2-fluorophenyl)methoxy]-5-methoxycarbonylbenzoic acid;methyl 3-[(2-fluorophenyl)methoxy]-5-(hydroxymethyl)benzoate.
What is the SMILES notation for dimethyl 5-[(2-fluorophenyl)methoxy]benzene-1,3-dicarboxylate;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;3-[(2-fluorophenyl)methoxy]-5-(hydroxymethyl)benzoic acid;3-[(2-fluorophenyl)methoxy]-5-methoxycarbonylbenzoic acid;methyl 3-[(2-fluorophenyl)methoxy]-5-(hydroxymethyl)benzoate?
The canonical SMILES for dimethyl 5-[(2-fluorophenyl)methoxy]benzene-1,3-dicarboxylate;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;3-[(2-fluorophenyl)methoxy]-5-(hydroxymethyl)benzoic acid;3-[(2-fluorophenyl)methoxy]-5-methoxycarbonylbenzoic acid;methyl 3-[(2-fluorophenyl)methoxy]-5-(hydroxymethyl)benzoate is COC(=O)c1cc(CO)cc(OCc2ccccc2F)c1.COC(=O)c1cc(O)cc(C(=O)OC)c1.COC(=O)c1cc(OCc2ccccc2F)cc(C(=O)O)c1.COC(=O)c1cc(OCc2ccccc2F)cc(C(=O)OC)c1.O=C(O)c1cc(CO)cc(OCc2ccccc2F)c1.
What is the InChIKey of dimethyl 5-[(2-fluorophenyl)methoxy]benzene-1,3-dicarboxylate;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;3-[(2-fluorophenyl)methoxy]-5-(hydroxymethyl)benzoic acid;3-[(2-fluorophenyl)methoxy]-5-methoxycarbonylbenzoic acid;methyl 3-[(2-fluorophenyl)methoxy]-5-(hydroxymethyl)benzoate?
The InChIKey is JTCGHIAEAWCBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FO5.C16H13FO5.C16H15FO4.C15H13FO4.C10H10O5/c1-21-16(19)12-7-13(17(20)22-2)9-14(8-12)23-10-11-5-3-4-6-15(11)18;1-21-16(20)12-6-11(15(18)19)7-13(8-12)22-9-10-4-2-3-5-14(10)17;1-20-16(19)13-6-11(9-18)7-14(8-13)21-10-12-4-2-3-5-15(12)17;16-14-4-2-1-3-11(14)9-20-13-6-10(8-17)5-12(7-13)15(18)19;1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-9H,10H2,1-2H3;2-8H,9H2,1H3,(H,18,19);2-8,18H,9-10H2,1H3;1-7,17H,8-9H2,(H,18,19);3-5,11H,1-2H3.
What are the key properties of dimethyl 5-[(2-fluorophenyl)methoxy]benzene-1,3-dicarboxylate;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;3-[(2-fluorophenyl)methoxy]-5-(hydroxymethyl)benzoic acid;3-[(2-fluorophenyl)methoxy]-5-methoxycarbonylbenzoic acid;methyl 3-[(2-fluorophenyl)methoxy]-5-(hydroxymethyl)benzoate?
dimethyl 5-[(2-fluorophenyl)methoxy]benzene-1,3-dicarboxylate;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;3-[(2-fluorophenyl)methoxy]-5-(hydroxymethyl)benzoic acid;3-[(2-fluorophenyl)methoxy]-5-methoxycarbonylbenzoic acid;methyl 3-[(2-fluorophenyl)methoxy]-5-(hydroxymethyl)benzoate has a molecular weight of 1399.31 g/mol, XLogP of 12.11, 22 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(2-fluorophenyl)methoxy]benzene-1,3-dicarboxylate;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;3-[(2-fluorophenyl)methoxy]-5-(hydroxymethyl)benzoic acid;3-[(2-fluorophenyl)methoxy]-5-methoxycarbonylbenzoic acid;methyl 3-[(2-fluorophenyl)methoxy]-5-(hydroxymethyl)benzoate is sourced from PubChem (CID 159016040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).