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

C22H19BrClNO4 — CID 66543621

IUPAC4-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]benzoic acid
SMILESCOc1ccc(Br)c(CNc2ccc(C(=O)O)cc2)c1OCc1cccc(Cl)c1
InChIInChI=1S/C22H19BrClNO4/c1-28-20-10-9-19(23)18(12-25-17-7-5-15(6-8-17)22(26)27)21(20)29-13-14-3-2-4-16(24)11-14/h2-11,25H,12-13H2,1H3,(H,26,27)
InChIKeyIVZUZGNNGDBMTR-UHFFFAOYSA-N
MW476.75 g/mol
LogP6.00
Rot. Bonds8

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

4-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]benzoic acid (PubChem CID 66543621) has the molecular formula C22H19BrClNO4 and a molecular weight of 476.75 g/mol. Its IUPAC name is 4-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name4-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]benzoic acid
PubChem CID66543621
Molecular FormulaC22H19BrClNO4
Molecular Weight476.75 g/mol
Exact Mass475.02
IUPAC Name4-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]benzoic acid
SMILESCOc1ccc(Br)c(CNc2ccc(C(=O)O)cc2)c1OCc1cccc(Cl)c1
InChIInChI=1S/C22H19BrClNO4/c1-28-20-10-9-19(23)18(12-25-17-7-5-15(6-8-17)22(26)27)21(20)29-13-14-3-2-4-16(24)11-14/h2-11,25H,12-13H2,1H3,(H,26,27)
InChIKeyIVZUZGNNGDBMTR-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

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

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Related Compounds

5-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 66543799
N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-4-chloroaniline
CID 66543149
3-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methylamino]-4-methoxybenzoic acid
CID 66543152
4-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 66543848
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
N-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2,4,4-trimethylpentan-2-amine
CID 66536901
N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-3,5-dichloroaniline
CID 66543309
4-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]butan-1-ol
CID 66536858
N-[4-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]phenyl]acetamide
CID 66544074
4-[(3-chlorophenyl)methoxy]-3,5-dimethoxybenzoic acid
CID 59303396
5-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 66543949

Frequently Asked Questions

What is the IUPAC name of 4-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]benzoic acid?
The IUPAC name of 4-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]benzoic acid (CID 66543621) is 4-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]benzoic acid.
What is the SMILES notation for 4-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]benzoic acid?
The canonical SMILES for 4-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]benzoic acid is COc1ccc(Br)c(CNc2ccc(C(=O)O)cc2)c1OCc1cccc(Cl)c1.
What is the InChIKey of 4-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]benzoic acid?
The InChIKey is IVZUZGNNGDBMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrClNO4/c1-28-20-10-9-19(23)18(12-25-17-7-5-15(6-8-17)22(26)27)21(20)29-13-14-3-2-4-16(24)11-14/h2-11,25H,12-13H2,1H3,(H,26,27).
What are the key properties of 4-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]benzoic acid?
4-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]benzoic 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 4-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]benzoic acid is sourced from PubChem (CID 66543621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).