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

C23H22BrNO5 — CID 66543152

IUPAC3-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NCc1c(Br)ccc(OC)c1OCc1ccccc1
InChIInChI=1S/C23H22BrNO5/c1-28-20-10-8-16(23(26)27)12-19(20)25-13-17-18(24)9-11-21(29-2)22(17)30-14-15-6-4-3-5-7-15/h3-12,25H,13-14H2,1-2H3,(H,26,27)
InChIKeyPQFFGVQUUNAMJY-UHFFFAOYSA-N
MW472.34 g/mol
LogP5.36
Rot. Bonds9

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

3-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methylamino]-4-methoxybenzoic acid (PubChem CID 66543152) has the molecular formula C23H22BrNO5 and a molecular weight of 472.34 g/mol. Its IUPAC name is 3-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methylamino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methylamino]-4-methoxybenzoic acid
PubChem CID66543152
Molecular FormulaC23H22BrNO5
Molecular Weight472.34 g/mol
Exact Mass471.07
IUPAC Name3-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NCc1c(Br)ccc(OC)c1OCc1ccccc1
InChIInChI=1S/C23H22BrNO5/c1-28-20-10-8-16(23(26)27)12-19(20)25-13-17-18(24)9-11-21(29-2)22(17)30-14-15-6-4-3-5-7-15/h3-12,25H,13-14H2,1-2H3,(H,26,27)
InChIKeyPQFFGVQUUNAMJY-UHFFFAOYSA-N
XLogP5.36
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.34
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methylamino]-4-chlorobenzoic acid
CID 66543115
3-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 66544417
4-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid
CID 66544073
4-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]benzoic acid
CID 66543621
4-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 66544243
N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-2,5-dichloroaniline
CID 66543312
1-(6-bromo-3-methoxy-2-phenylmethoxyphenyl)-N-methylmethanamine
CID 66535502
N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-3,5-dichloroaniline
CID 66543309
3-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid
CID 66543878
N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-2-methylbutan-2-amine
CID 66536017
4-methoxy-3-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]benzoic acid
CID 17058758
N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-4-chloroaniline
CID 66543149

Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methylamino]-4-methoxybenzoic acid?
The IUPAC name of 3-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methylamino]-4-methoxybenzoic acid (CID 66543152) is 3-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methylamino]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methylamino]-4-methoxybenzoic acid?
The canonical SMILES for 3-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methylamino]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1NCc1c(Br)ccc(OC)c1OCc1ccccc1.
What is the InChIKey of 3-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methylamino]-4-methoxybenzoic acid?
The InChIKey is PQFFGVQUUNAMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrNO5/c1-28-20-10-8-16(23(26)27)12-19(20)25-13-17-18(24)9-11-21(29-2)22(17)30-14-15-6-4-3-5-7-15/h3-12,25H,13-14H2,1-2H3,(H,26,27).
What are the key properties of 3-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methylamino]-4-methoxybenzoic acid?
3-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methylamino]-4-methoxybenzoic acid has a molecular weight of 472.34 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methylamino]-4-methoxybenzoic acid is sourced from PubChem (CID 66543152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).