3-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid

C23H21BrClNO5 — CID 66544417

IUPAC3-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NCc1c(Br)ccc(OC)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C23H21BrClNO5/c1-29-20-9-5-15(23(27)28)11-19(20)26-12-17-18(24)8-10-21(30-2)22(17)31-13-14-3-6-16(25)7-4-14/h3-11,26H,12-13H2,1-2H3,(H,27,28)
InChIKeyJYCJCNAASCYHOI-UHFFFAOYSA-N
MW506.78 g/mol
LogP6.01
Rot. Bonds9

About 3-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid

3-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid (PubChem CID 66544417) has the molecular formula C23H21BrClNO5 and a molecular weight of 506.78 g/mol. Its IUPAC name is 3-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid
PubChem CID66544417
Molecular FormulaC23H21BrClNO5
Molecular Weight506.78 g/mol
Exact Mass505.03
IUPAC Name3-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NCc1c(Br)ccc(OC)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C23H21BrClNO5/c1-29-20-9-5-15(23(27)28)11-19(20)26-12-17-18(24)8-10-21(30-2)22(17)31-13-14-3-6-16(25)7-4-14/h3-11,26H,12-13H2,1-2H3,(H,27,28)
InChIKeyJYCJCNAASCYHOI-UHFFFAOYSA-N
XLogP6.01
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.78
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid with MolForge

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Related Compounds

3-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methylamino]-4-methoxybenzoic acid
CID 66543152
3-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methylamino]-4-chlorobenzoic acid
CID 66543115
4-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 66544348
4-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]benzoic acid
CID 66543621
3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 17059432
N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-2,5-dichloroaniline
CID 66543312
N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 66535976
N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-4-chloroaniline
CID 66543149
N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methoxyaniline
CID 66543394
3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 17058778
5-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 66543949
4-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid
CID 66544073

Frequently Asked Questions

What is the IUPAC name of 3-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid?
The IUPAC name of 3-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid (CID 66544417) is 3-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid?
The canonical SMILES for 3-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1NCc1c(Br)ccc(OC)c1OCc1ccc(Cl)cc1.
What is the InChIKey of 3-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid?
The InChIKey is JYCJCNAASCYHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrClNO5/c1-29-20-9-5-15(23(27)28)11-19(20)26-12-17-18(24)8-10-21(30-2)22(17)31-13-14-3-6-16(25)7-4-14/h3-11,26H,12-13H2,1-2H3,(H,27,28).
What are the key properties of 3-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid?
3-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid has a molecular weight of 506.78 g/mol, XLogP of 6.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid is sourced from PubChem (CID 66544417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).