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

C22H19BrClNO4 — CID 66543115

IUPAC3-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methylamino]-4-chlorobenzoic acid
SMILESCOc1ccc(Br)c(CNc2cc(C(=O)O)ccc2Cl)c1OCc1ccccc1
InChIInChI=1S/C22H19BrClNO4/c1-28-20-10-8-17(23)16(21(20)29-13-14-5-3-2-4-6-14)12-25-19-11-15(22(26)27)7-9-18(19)24/h2-11,25H,12-13H2,1H3,(H,26,27)
InChIKeyTYWLWGZGVZHMBS-UHFFFAOYSA-N
MW476.75 g/mol
LogP6.00
Rot. Bonds8

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

3-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methylamino]-4-chlorobenzoic acid (PubChem CID 66543115) has the molecular formula C22H19BrClNO4 and a molecular weight of 476.75 g/mol. Its IUPAC name is 3-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methylamino]-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methylamino]-4-chlorobenzoic acid
PubChem CID66543115
Molecular FormulaC22H19BrClNO4
Molecular Weight476.75 g/mol
Exact Mass475.02
IUPAC Name3-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methylamino]-4-chlorobenzoic acid
SMILESCOc1ccc(Br)c(CNc2cc(C(=O)O)ccc2Cl)c1OCc1ccccc1
InChIInChI=1S/C22H19BrClNO4/c1-28-20-10-8-17(23)16(21(20)29-13-14-5-3-2-4-6-14)12-25-19-11-15(22(26)27)7-9-18(19)24/h2-11,25H,12-13H2,1H3,(H,26,27)
InChIKeyTYWLWGZGVZHMBS-UHFFFAOYSA-N
XLogP6.00
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.75
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methylamino]-4-methoxybenzoic acid
CID 66543152
3-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 66544417
N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-2,5-dichloroaniline
CID 66543312
4-chloro-3-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid
CID 17059033
4-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]benzoic acid
CID 66543621
4-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid
CID 66544073
N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2,5-dichloroaniline
CID 66544069
N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-3,5-dichloroaniline
CID 66543309
4-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 66544348
5-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 66543799
5-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 66543949
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-chlorobenzoic acid?
The IUPAC name of 3-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methylamino]-4-chlorobenzoic acid (CID 66543115) is 3-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methylamino]-4-chlorobenzoic acid.
What is the SMILES notation for 3-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methylamino]-4-chlorobenzoic acid?
The canonical SMILES for 3-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methylamino]-4-chlorobenzoic acid is COc1ccc(Br)c(CNc2cc(C(=O)O)ccc2Cl)c1OCc1ccccc1.
What is the InChIKey of 3-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methylamino]-4-chlorobenzoic acid?
The InChIKey is TYWLWGZGVZHMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrClNO4/c1-28-20-10-8-17(23)16(21(20)29-13-14-5-3-2-4-6-14)12-25-19-11-15(22(26)27)7-9-18(19)24/h2-11,25H,12-13H2,1H3,(H,26,27).
What are the key properties of 3-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methylamino]-4-chlorobenzoic acid?
3-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methylamino]-4-chlorobenzoic acid has a molecular weight of 476.75 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methylamino]-4-chlorobenzoic acid is sourced from PubChem (CID 66543115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).