4-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid

C23H20BrCl2NO4 — CID 66544348

IUPAC4-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid
SMILESCOc1ccc(Br)c(CNc2ccc(C(=O)O)cc2C)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H20BrCl2NO4/c1-13-9-14(23(28)29)4-7-20(13)27-11-17-18(24)6-8-21(30-2)22(17)31-12-15-3-5-16(25)10-19(15)26/h3-10,27H,11-12H2,1-2H3,(H,28,29)
InChIKeyFJMQTHVGOIYUTL-UHFFFAOYSA-N
MW525.23 g/mol
LogP6.96
Rot. Bonds8

About 4-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid

4-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid (PubChem CID 66544348) has the molecular formula C23H20BrCl2NO4 and a molecular weight of 525.23 g/mol. Its IUPAC name is 4-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid
PubChem CID66544348
Molecular FormulaC23H20BrCl2NO4
Molecular Weight525.23 g/mol
Exact Mass523.00
IUPAC Name4-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid
SMILESCOc1ccc(Br)c(CNc2ccc(C(=O)O)cc2C)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H20BrCl2NO4/c1-13-9-14(23(28)29)4-7-20(13)27-11-17-18(24)6-8-21(30-2)22(17)31-12-15-3-5-16(25)10-19(15)26/h3-10,27H,11-12H2,1-2H3,(H,28,29)
InChIKeyFJMQTHVGOIYUTL-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

Analyze 4-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid with MolForge

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Related Compounds

4-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid
CID 66544073
4-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 66544243
N-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2,4-dichloroaniline
CID 66543977
4-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid
CID 17059337
3-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 66544417
N-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3,4-dimethylaniline
CID 66544347
4-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylamino]-3-methylbenzoic acid
CID 66543812
3-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methylamino]-4-chlorobenzoic acid
CID 66543115
4-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 17058448
N-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-methylbutan-2-amine
CID 66535949
3-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methylamino]-4-methoxybenzoic acid
CID 66543152
N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2,4-dichloroaniline
CID 66544036

Frequently Asked Questions

What is the IUPAC name of 4-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid?
The IUPAC name of 4-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid (CID 66544348) is 4-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid?
The canonical SMILES for 4-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid is COc1ccc(Br)c(CNc2ccc(C(=O)O)cc2C)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid?
The InChIKey is FJMQTHVGOIYUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrCl2NO4/c1-13-9-14(23(28)29)4-7-20(13)27-11-17-18(24)6-8-21(30-2)22(17)31-12-15-3-5-16(25)10-19(15)26/h3-10,27H,11-12H2,1-2H3,(H,28,29).
What are the key properties of 4-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid?
4-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-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-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid is sourced from PubChem (CID 66544348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).