3-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid

C23H20BrCl2NO5 — CID 66543128

IUPAC3-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NCc1cc(OC)c(OCc2ccc(Cl)c(Cl)c2)cc1Br
InChIInChI=1S/C23H20BrCl2NO5/c1-30-20-6-4-14(23(28)29)8-19(20)27-11-15-9-21(31-2)22(10-16(15)24)32-12-13-3-5-17(25)18(26)7-13/h3-10,27H,11-12H2,1-2H3,(H,28,29)
InChIKeyCQQBMHMTGUCFPE-UHFFFAOYSA-N
MW541.23 g/mol
LogP6.66
Rot. Bonds9

About 3-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid

3-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid (PubChem CID 66543128) has the molecular formula C23H20BrCl2NO5 and a molecular weight of 541.23 g/mol. Its IUPAC name is 3-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid
PubChem CID66543128
Molecular FormulaC23H20BrCl2NO5
Molecular Weight541.23 g/mol
Exact Mass538.99
IUPAC Name3-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NCc1cc(OC)c(OCc2ccc(Cl)c(Cl)c2)cc1Br
InChIInChI=1S/C23H20BrCl2NO5/c1-30-20-6-4-14(23(28)29)8-19(20)27-11-15-9-21(31-2)22(10-16(15)24)32-12-13-3-5-17(25)18(26)7-13/h3-10,27H,11-12H2,1-2H3,(H,28,29)
InChIKeyCQQBMHMTGUCFPE-UHFFFAOYSA-N
XLogP6.66
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.23
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid with MolForge

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Related Compounds

3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 17058778
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,5-dichloroaniline
CID 66543288
3-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid
CID 66541112
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]naphthalen-1-amine
CID 66543090
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylbutan-2-amine
CID 66535220
4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 17058449
3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid
CID 66540182
4-chloro-3-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid
CID 17059033
3-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 66544417
3-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-chlorobenzoic acid
CID 66542134
4-[[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]methyl]benzoic acid
CID 66534210
methyl 2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxybenzoate
CID 91689328

Frequently Asked Questions

What is the IUPAC name of 3-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid?
The IUPAC name of 3-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid (CID 66543128) is 3-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid?
The canonical SMILES for 3-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1NCc1cc(OC)c(OCc2ccc(Cl)c(Cl)c2)cc1Br.
What is the InChIKey of 3-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid?
The InChIKey is CQQBMHMTGUCFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrCl2NO5/c1-30-20-6-4-14(23(28)29)8-19(20)27-11-15-9-21(31-2)22(10-16(15)24)32-12-13-3-5-17(25)18(26)7-13/h3-10,27H,11-12H2,1-2H3,(H,28,29).
What are the key properties of 3-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid?
3-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid has a molecular weight of 541.23 g/mol, XLogP of 6.66, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid is sourced from PubChem (CID 66543128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).