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

C23H20BrCl2NO4 — CID 17058449

IUPAC4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbenzoic acid
SMILESCOc1cc(CNc2ccc(C(=O)O)cc2C)cc(Br)c1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H20BrCl2NO4/c1-13-7-16(23(28)29)4-6-20(13)27-11-15-8-17(24)22(21(10-15)30-2)31-12-14-3-5-18(25)19(26)9-14/h3-10,27H,11-12H2,1-2H3,(H,28,29)
InChIKeyFHHAKLJWFJILNI-UHFFFAOYSA-N
MW525.23 g/mol
LogP6.96
Rot. Bonds8

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

4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbenzoic acid (PubChem CID 17058449) has the molecular formula C23H20BrCl2NO4 and a molecular weight of 525.23 g/mol. Its IUPAC name is 4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbenzoic acid
PubChem CID17058449
Molecular FormulaC23H20BrCl2NO4
Molecular Weight525.23 g/mol
Exact Mass523.00
IUPAC Name4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbenzoic acid
SMILESCOc1cc(CNc2ccc(C(=O)O)cc2C)cc(Br)c1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H20BrCl2NO4/c1-13-7-16(23(28)29)4-6-20(13)27-11-15-8-17(24)22(21(10-15)30-2)31-12-14-3-5-18(25)19(26)9-14/h3-10,27H,11-12H2,1-2H3,(H,28,29)
InChIKeyFHHAKLJWFJILNI-UHFFFAOYSA-N
XLogP6.96
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.23
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 17058778
4-[[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]methyl]benzoic acid;hydrochloride
CID 17056900
4-[[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 17059393
3-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylbenzoic acid
CID 17059406
N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 17056821
2-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-methylpropan-1-ol
CID 17056835
3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylbenzoic acid
CID 17059635
4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbenzoic acid
CID 17059428
3-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 66543128
1-bromo-5-(bromomethyl)-2-[(3,4-dichlorophenyl)methoxy]-3-methoxybenzene
CID 43622800
5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 17058510
4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 17059044

Frequently Asked Questions

What is the IUPAC name of 4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbenzoic acid?
The IUPAC name of 4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbenzoic acid (CID 17058449) is 4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbenzoic acid?
The canonical SMILES for 4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbenzoic acid is COc1cc(CNc2ccc(C(=O)O)cc2C)cc(Br)c1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbenzoic acid?
The InChIKey is FHHAKLJWFJILNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrCl2NO4/c1-13-7-16(23(28)29)4-6-20(13)27-11-15-8-17(24)22(21(10-15)30-2)31-12-14-3-5-18(25)19(26)9-14/h3-10,27H,11-12H2,1-2H3,(H,28,29).
What are the key properties of 4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbenzoic acid?
4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbenzoic acid has a molecular weight of 525.23 g/mol, XLogP of 6.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbenzoic acid is sourced from PubChem (CID 17058449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).