3-amino-4-benzyl-5-[(4-chlorophenyl)methoxy]benzoic acid

C21H18ClNO3 — CID 21440173

IUPAC3-amino-4-benzyl-5-[(4-chlorophenyl)methoxy]benzoic acid
SMILESNc1cc(C(=O)O)cc(OCc2ccc(Cl)cc2)c1Cc1ccccc1
InChIInChI=1S/C21H18ClNO3/c22-17-8-6-15(7-9-17)13-26-20-12-16(21(24)25)11-19(23)18(20)10-14-4-2-1-3-5-14/h1-9,11-12H,10,13,23H2,(H,24,25)
InChIKeyYDRVGFGKJUNKIP-UHFFFAOYSA-N
MW367.83 g/mol
LogP4.79
Rot. Bonds6

About 3-amino-4-benzyl-5-[(4-chlorophenyl)methoxy]benzoic acid

3-amino-4-benzyl-5-[(4-chlorophenyl)methoxy]benzoic acid (PubChem CID 21440173) has the molecular formula C21H18ClNO3 and a molecular weight of 367.83 g/mol. Its IUPAC name is 3-amino-4-benzyl-5-[(4-chlorophenyl)methoxy]benzoic acid.

Molecular Properties

Compound Name3-amino-4-benzyl-5-[(4-chlorophenyl)methoxy]benzoic acid
PubChem CID21440173
Molecular FormulaC21H18ClNO3
Molecular Weight367.83 g/mol
Exact Mass367.10
IUPAC Name3-amino-4-benzyl-5-[(4-chlorophenyl)methoxy]benzoic acid
SMILESNc1cc(C(=O)O)cc(OCc2ccc(Cl)cc2)c1Cc1ccccc1
InChIInChI=1S/C21H18ClNO3/c22-17-8-6-15(7-9-17)13-26-20-12-16(21(24)25)11-19(23)18(20)10-14-4-2-1-3-5-14/h1-9,11-12H,10,13,23H2,(H,24,25)
InChIKeyYDRVGFGKJUNKIP-UHFFFAOYSA-N
XLogP4.79
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-benzyl-3-phenylmethoxy-5-sulfamoylbenzoic acid
CID 21440164
2-[(4-chlorophenyl)methoxy]benzoic acid
CID 2360737
3-[(4-chlorophenyl)methoxy]-4-methylbenzoic acid
CID 45311750
3-chloro-4-phenylmethoxybenzoic acid;hydrochloride
CID 67898851
4-(2,6-dichlorobenzoyl)-3,5-bis(phenylmethoxy)benzoic acid
CID 54042126
3-fluoro-4-methyl-5-phenylmethoxybenzoic acid
CID 67217575
2-[(4-chlorophenyl)methyl]-1,3-dimethyl-5-phenylmethoxybenzene
CID 68866864
3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxybenzoic acid
CID 8706920
2-[3,5-dibenzyl-4-[(4-chlorophenyl)methoxy]phenyl]acetic acid
CID 175659552
methyl 4-amino-3-[(4-chlorophenyl)methoxy]benzoate
CID 43380184
3-[(4-chlorophenyl)methyl]benzoic acid
CID 116927110
1-benzyl-4-[(4-chlorophenyl)methoxy]benzene
CID 54328540

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-benzyl-5-[(4-chlorophenyl)methoxy]benzoic acid?
The IUPAC name of 3-amino-4-benzyl-5-[(4-chlorophenyl)methoxy]benzoic acid (CID 21440173) is 3-amino-4-benzyl-5-[(4-chlorophenyl)methoxy]benzoic acid.
What is the SMILES notation for 3-amino-4-benzyl-5-[(4-chlorophenyl)methoxy]benzoic acid?
The canonical SMILES for 3-amino-4-benzyl-5-[(4-chlorophenyl)methoxy]benzoic acid is Nc1cc(C(=O)O)cc(OCc2ccc(Cl)cc2)c1Cc1ccccc1.
What is the InChIKey of 3-amino-4-benzyl-5-[(4-chlorophenyl)methoxy]benzoic acid?
The InChIKey is YDRVGFGKJUNKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO3/c22-17-8-6-15(7-9-17)13-26-20-12-16(21(24)25)11-19(23)18(20)10-14-4-2-1-3-5-14/h1-9,11-12H,10,13,23H2,(H,24,25).
What are the key properties of 3-amino-4-benzyl-5-[(4-chlorophenyl)methoxy]benzoic acid?
3-amino-4-benzyl-5-[(4-chlorophenyl)methoxy]benzoic acid has a molecular weight of 367.83 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-benzyl-5-[(4-chlorophenyl)methoxy]benzoic acid is sourced from PubChem (CID 21440173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).