tert-butyl 4-(bromomethyl)benzoate;4-chloro-2-(3,4-dichlorophenoxy)benzaldehyde;4-chloro-2-fluorobenzaldehyde;3,4-dichlorophenol;methyl 2-azidoacetate;methyl (Z)-2-azido-3-[4-chloro-2-(3,4-dichlorophenoxy)phenyl]prop-2-enoate;methyl 6-chloro-4-(3,4-dichlorophenoxy)-1H-indole-2-carboxylate;methyl 6-chloro-4-(3,4-dichlorophenoxy)-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylate

C101H79BrCl15FN8O19 — CID 160577155

IUPACtert-butyl 4-(bromomethyl)benzoate;4-chloro-2-(3,4-dichlorophenoxy)benzaldehyde;4-chloro-2-fluorobenzaldehyde;3,4-dichlorophenol;methyl 2-azidoacetate;methyl (Z)-2-azido-3-[4-chloro-2-(3,4-dichlorophenoxy)phenyl]prop-2-enoate;methyl 6-chloro-4-(3,4-dichlorophenoxy)-1H-indole-2-carboxylate;methyl 6-chloro-4-(3,4-dichlorophenoxy)-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(CBr)cc1.COC(=O)/C(=C/c1ccc(Cl)cc1Oc1ccc(Cl)c(Cl)c1)N=[N+]=[N-].COC(=O)CN=[N+]=[N-].COC(=O)c1cc2c(Oc3ccc(Cl)c(Cl)c3)cc(Cl)cc2[nH]1.COC(=O)c1cc2c(Oc3ccc(Cl)c(Cl)c3)cc(Cl)cc2n1Cc1ccc(C(=O)OC(C)(C)C)cc1.O=Cc1ccc(Cl)cc1F.O=Cc1ccc(Cl)cc1Oc1ccc(Cl)c(Cl)c1.Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H24Cl3NO5.C16H10Cl3N3O3.C16H10Cl3NO3.C13H7Cl3O2.C12H15BrO2.C7H4ClFO.C6H4Cl2O.C3H5N3O2/c1-28(2,3)37-26(33)17-7-5-16(6-8-17)15-32-23-11-18(29)12-25(20(23)14-24(32)27(34)35-4)36-19-9-10-21(30)22(31)13-19;1-24-16(23)14(21-22-20)6-9-2-3-10(17)7-15(9)25-11-4-5-12(18)13(19)8-11;1-22-16(21)14-7-10-13(20-14)4-8(17)5-15(10)23-9-2-3-11(18)12(19)6-9;14-9-2-1-8(7-17)13(5-9)18-10-3-4-11(15)12(16)6-10;1-12(2,3)15-11(14)10-6-4-9(8-13)5-7-10;8-6-2-1-5(4-10)7(9)3-6;7-5-2-1-4(9)3-6(5)8;1-8-3(7)2-5-6-4/h5-14H,15H2,1-4H3;2-8H,1H3;2-7,20H,1H3;1-7H;4-7H,8H2,1-3H3;1-4H;1-3,9H;2H2,1H3/b;14-6-;;;;;;
InChIKeyRBHMTTWHIZSTKY-LEHQZLOJSA-N
MW2339.48 g/mol
LogP34.40
Rot. Bonds22

About tert-butyl 4-(bromomethyl)benzoate;4-chloro-2-(3,4-dichlorophenoxy)benzaldehyde;4-chloro-2-fluorobenzaldehyde;3,4-dichlorophenol;methyl 2-azidoacetate;methyl (Z)-2-azido-3-[4-chloro-2-(3,4-dichlorophenoxy)phenyl]prop-2-enoate;methyl 6-chloro-4-(3,4-dichlorophenoxy)-1H-indole-2-carboxylate;methyl 6-chloro-4-(3,4-dichlorophenoxy)-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylate

tert-butyl 4-(bromomethyl)benzoate;4-chloro-2-(3,4-dichlorophenoxy)benzaldehyde;4-chloro-2-fluorobenzaldehyde;3,4-dichlorophenol;methyl 2-azidoacetate;methyl (Z)-2-azido-3-[4-chloro-2-(3,4-dichlorophenoxy)phenyl]prop-2-enoate;methyl 6-chloro-4-(3,4-dichlorophenoxy)-1H-indole-2-carboxylate;methyl 6-chloro-4-(3,4-dichlorophenoxy)-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylate (PubChem CID 160577155) has the molecular formula C101H79BrCl15FN8O19 and a molecular weight of 2339.48 g/mol. Its IUPAC name is tert-butyl 4-(bromomethyl)benzoate;4-chloro-2-(3,4-dichlorophenoxy)benzaldehyde;4-chloro-2-fluorobenzaldehyde;3,4-dichlorophenol;methyl 2-azidoacetate;methyl (Z)-2-azido-3-[4-chloro-2-(3,4-dichlorophenoxy)phenyl]prop-2-enoate;methyl 6-chloro-4-(3,4-dichlorophenoxy)-1H-indole-2-carboxylate;methyl 6-chloro-4-(3,4-dichlorophenoxy)-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(bromomethyl)benzoate;4-chloro-2-(3,4-dichlorophenoxy)benzaldehyde;4-chloro-2-fluorobenzaldehyde;3,4-dichlorophenol;methyl 2-azidoacetate;methyl (Z)-2-azido-3-[4-chloro-2-(3,4-dichlorophenoxy)phenyl]prop-2-enoate;methyl 6-chloro-4-(3,4-dichlorophenoxy)-1H-indole-2-carboxylate;methyl 6-chloro-4-(3,4-dichlorophenoxy)-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylate
PubChem CID160577155
Molecular FormulaC101H79BrCl15FN8O19
Molecular Weight2339.48 g/mol
Exact Mass2330.00
IUPAC Nametert-butyl 4-(bromomethyl)benzoate;4-chloro-2-(3,4-dichlorophenoxy)benzaldehyde;4-chloro-2-fluorobenzaldehyde;3,4-dichlorophenol;methyl 2-azidoacetate;methyl (Z)-2-azido-3-[4-chloro-2-(3,4-dichlorophenoxy)phenyl]prop-2-enoate;methyl 6-chloro-4-(3,4-dichlorophenoxy)-1H-indole-2-carboxylate;methyl 6-chloro-4-(3,4-dichlorophenoxy)-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(CBr)cc1.COC(=O)/C(=C/c1ccc(Cl)cc1Oc1ccc(Cl)c(Cl)c1)N=[N+]=[N-].COC(=O)CN=[N+]=[N-].COC(=O)c1cc2c(Oc3ccc(Cl)c(Cl)c3)cc(Cl)cc2[nH]1.COC(=O)c1cc2c(Oc3ccc(Cl)c(Cl)c3)cc(Cl)cc2n1Cc1ccc(C(=O)OC(C)(C)C)cc1.O=Cc1ccc(Cl)cc1F.O=Cc1ccc(Cl)cc1Oc1ccc(Cl)c(Cl)c1.Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H24Cl3NO5.C16H10Cl3N3O3.C16H10Cl3NO3.C13H7Cl3O2.C12H15BrO2.C7H4ClFO.C6H4Cl2O.C3H5N3O2/c1-28(2,3)37-26(33)17-7-5-16(6-8-17)15-32-23-11-18(29)12-25(20(23)14-24(32)27(34)35-4)36-19-9-10-21(30)22(31)13-19;1-24-16(23)14(21-22-20)6-9-2-3-10(17)7-15(9)25-11-4-5-12(18)13(19)8-11;1-22-16(21)14-7-10-13(20-14)4-8(17)5-15(10)23-9-2-3-11(18)12(19)6-9;14-9-2-1-8(7-17)13(5-9)18-10-3-4-11(15)12(16)6-10;1-12(2,3)15-11(14)10-6-4-9(8-13)5-7-10;8-6-2-1-5(4-10)7(9)3-6;7-5-2-1-4(9)3-6(5)8;1-8-3(7)2-5-6-4/h5-14H,15H2,1-4H3;2-8H,1H3;2-7,20H,1H3;1-7H;4-7H,8H2,1-3H3;1-4H;1-3,9H;2H2,1H3/b;14-6-;;;;;;
InChIKeyRBHMTTWHIZSTKY-LEHQZLOJSA-N
XLogP34.40
TPSA367.33 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds22
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002339.48
LogP ≤ 534.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}

Analyze tert-butyl 4-(bromomethyl)benzoate;4-chloro-2-(3,4-dichlorophenoxy)benzaldehyde;4-chloro-2-fluorobenzaldehyde;3,4-dichlorophenol;methyl 2-azidoacetate;methyl (Z)-2-azido-3-[4-chloro-2-(3,4-dichlorophenoxy)phenyl]prop-2-enoate;methyl 6-chloro-4-(3,4-dichlorophenoxy)-1H-indole-2-carboxylate;methyl 6-chloro-4-(3,4-dichlorophenoxy)-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(bromomethyl)benzoate;4-chloro-2-(3,4-dichlorophenoxy)benzaldehyde;4-chloro-2-fluorobenzaldehyde;3,4-dichlorophenol;methyl 2-azidoacetate;methyl (Z)-2-azido-3-[4-chloro-2-(3,4-dichlorophenoxy)phenyl]prop-2-enoate;methyl 6-chloro-4-(3,4-dichlorophenoxy)-1H-indole-2-carboxylate;methyl 6-chloro-4-(3,4-dichlorophenoxy)-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylate?
The IUPAC name of tert-butyl 4-(bromomethyl)benzoate;4-chloro-2-(3,4-dichlorophenoxy)benzaldehyde;4-chloro-2-fluorobenzaldehyde;3,4-dichlorophenol;methyl 2-azidoacetate;methyl (Z)-2-azido-3-[4-chloro-2-(3,4-dichlorophenoxy)phenyl]prop-2-enoate;methyl 6-chloro-4-(3,4-dichlorophenoxy)-1H-indole-2-carboxylate;methyl 6-chloro-4-(3,4-dichlorophenoxy)-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylate (CID 160577155) is tert-butyl 4-(bromomethyl)benzoate;4-chloro-2-(3,4-dichlorophenoxy)benzaldehyde;4-chloro-2-fluorobenzaldehyde;3,4-dichlorophenol;methyl 2-azidoacetate;methyl (Z)-2-azido-3-[4-chloro-2-(3,4-dichlorophenoxy)phenyl]prop-2-enoate;methyl 6-chloro-4-(3,4-dichlorophenoxy)-1H-indole-2-carboxylate;methyl 6-chloro-4-(3,4-dichlorophenoxy)-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 4-(bromomethyl)benzoate;4-chloro-2-(3,4-dichlorophenoxy)benzaldehyde;4-chloro-2-fluorobenzaldehyde;3,4-dichlorophenol;methyl 2-azidoacetate;methyl (Z)-2-azido-3-[4-chloro-2-(3,4-dichlorophenoxy)phenyl]prop-2-enoate;methyl 6-chloro-4-(3,4-dichlorophenoxy)-1H-indole-2-carboxylate;methyl 6-chloro-4-(3,4-dichlorophenoxy)-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylate?
The canonical SMILES for tert-butyl 4-(bromomethyl)benzoate;4-chloro-2-(3,4-dichlorophenoxy)benzaldehyde;4-chloro-2-fluorobenzaldehyde;3,4-dichlorophenol;methyl 2-azidoacetate;methyl (Z)-2-azido-3-[4-chloro-2-(3,4-dichlorophenoxy)phenyl]prop-2-enoate;methyl 6-chloro-4-(3,4-dichlorophenoxy)-1H-indole-2-carboxylate;methyl 6-chloro-4-(3,4-dichlorophenoxy)-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylate is CC(C)(C)OC(=O)c1ccc(CBr)cc1.COC(=O)/C(=C/c1ccc(Cl)cc1Oc1ccc(Cl)c(Cl)c1)N=[N+]=[N-].COC(=O)CN=[N+]=[N-].COC(=O)c1cc2c(Oc3ccc(Cl)c(Cl)c3)cc(Cl)cc2[nH]1.COC(=O)c1cc2c(Oc3ccc(Cl)c(Cl)c3)cc(Cl)cc2n1Cc1ccc(C(=O)OC(C)(C)C)cc1.O=Cc1ccc(Cl)cc1F.O=Cc1ccc(Cl)cc1Oc1ccc(Cl)c(Cl)c1.Oc1ccc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl 4-(bromomethyl)benzoate;4-chloro-2-(3,4-dichlorophenoxy)benzaldehyde;4-chloro-2-fluorobenzaldehyde;3,4-dichlorophenol;methyl 2-azidoacetate;methyl (Z)-2-azido-3-[4-chloro-2-(3,4-dichlorophenoxy)phenyl]prop-2-enoate;methyl 6-chloro-4-(3,4-dichlorophenoxy)-1H-indole-2-carboxylate;methyl 6-chloro-4-(3,4-dichlorophenoxy)-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylate?
The InChIKey is RBHMTTWHIZSTKY-LEHQZLOJSA-N. The full InChI is InChI=1S/C28H24Cl3NO5.C16H10Cl3N3O3.C16H10Cl3NO3.C13H7Cl3O2.C12H15BrO2.C7H4ClFO.C6H4Cl2O.C3H5N3O2/c1-28(2,3)37-26(33)17-7-5-16(6-8-17)15-32-23-11-18(29)12-25(20(23)14-24(32)27(34)35-4)36-19-9-10-21(30)22(31)13-19;1-24-16(23)14(21-22-20)6-9-2-3-10(17)7-15(9)25-11-4-5-12(18)13(19)8-11;1-22-16(21)14-7-10-13(20-14)4-8(17)5-15(10)23-9-2-3-11(18)12(19)6-9;14-9-2-1-8(7-17)13(5-9)18-10-3-4-11(15)12(16)6-10;1-12(2,3)15-11(14)10-6-4-9(8-13)5-7-10;8-6-2-1-5(4-10)7(9)3-6;7-5-2-1-4(9)3-6(5)8;1-8-3(7)2-5-6-4/h5-14H,15H2,1-4H3;2-8H,1H3;2-7,20H,1H3;1-7H;4-7H,8H2,1-3H3;1-4H;1-3,9H;2H2,1H3/b;14-6-;;;;;;.
What are the key properties of tert-butyl 4-(bromomethyl)benzoate;4-chloro-2-(3,4-dichlorophenoxy)benzaldehyde;4-chloro-2-fluorobenzaldehyde;3,4-dichlorophenol;methyl 2-azidoacetate;methyl (Z)-2-azido-3-[4-chloro-2-(3,4-dichlorophenoxy)phenyl]prop-2-enoate;methyl 6-chloro-4-(3,4-dichlorophenoxy)-1H-indole-2-carboxylate;methyl 6-chloro-4-(3,4-dichlorophenoxy)-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylate?
tert-butyl 4-(bromomethyl)benzoate;4-chloro-2-(3,4-dichlorophenoxy)benzaldehyde;4-chloro-2-fluorobenzaldehyde;3,4-dichlorophenol;methyl 2-azidoacetate;methyl (Z)-2-azido-3-[4-chloro-2-(3,4-dichlorophenoxy)phenyl]prop-2-enoate;methyl 6-chloro-4-(3,4-dichlorophenoxy)-1H-indole-2-carboxylate;methyl 6-chloro-4-(3,4-dichlorophenoxy)-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylate has a molecular weight of 2339.48 g/mol, XLogP of 34.40, 22 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(bromomethyl)benzoate;4-chloro-2-(3,4-dichlorophenoxy)benzaldehyde;4-chloro-2-fluorobenzaldehyde;3,4-dichlorophenol;methyl 2-azidoacetate;methyl (Z)-2-azido-3-[4-chloro-2-(3,4-dichlorophenoxy)phenyl]prop-2-enoate;methyl 6-chloro-4-(3,4-dichlorophenoxy)-1H-indole-2-carboxylate;methyl 6-chloro-4-(3,4-dichlorophenoxy)-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylate is sourced from PubChem (CID 160577155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).