4-[[(4-methoxyphenyl)-diphenylmethyl]amino]benzoic acid

C27H23NO3 — CID 13008997

IUPAC4-[[(4-methoxyphenyl)-diphenylmethyl]amino]benzoic acid
SMILESCOc1ccc(C(Nc2ccc(C(=O)O)cc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H23NO3/c1-31-25-18-14-23(15-19-25)27(21-8-4-2-5-9-21,22-10-6-3-7-11-22)28-24-16-12-20(13-17-24)26(29)30/h2-19,28H,1H3,(H,29,30)
InChIKeyPRLSNJXFQMABBJ-UHFFFAOYSA-N
MW409.49 g/mol
LogP5.80
Rot. Bonds7

About 4-[[(4-methoxyphenyl)-diphenylmethyl]amino]benzoic acid

4-[[(4-methoxyphenyl)-diphenylmethyl]amino]benzoic acid (PubChem CID 13008997) has the molecular formula C27H23NO3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 4-[[(4-methoxyphenyl)-diphenylmethyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(4-methoxyphenyl)-diphenylmethyl]amino]benzoic acid
PubChem CID13008997
Molecular FormulaC27H23NO3
Molecular Weight409.49 g/mol
Exact Mass409.17
IUPAC Name4-[[(4-methoxyphenyl)-diphenylmethyl]amino]benzoic acid
SMILESCOc1ccc(C(Nc2ccc(C(=O)O)cc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H23NO3/c1-31-25-18-14-23(15-19-25)27(21-8-4-2-5-9-21,22-10-6-3-7-11-22)28-24-16-12-20(13-17-24)26(29)30/h2-19,28H,1H3,(H,29,30)
InChIKeyPRLSNJXFQMABBJ-UHFFFAOYSA-N
XLogP5.80
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.49
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_C(1)', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-methoxybenzoic acid;silver
CID 140722019
4-methoxybenzoic acid;hydrobromide
CID 172731707
1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene;terephthalic acid
CID 22421309
dipotassium;hydride;bis(4-methoxybenzoic acid)
CID 174966715
N-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyanilino)propan-2-yl]benzamide
CID 570257
4-methoxybenzoic acid;1-methoxy-4-methylbenzene
CID 18916324
N-[4-[[(4-methoxybenzoyl)amino]carbamoyl]phenyl]benzamide
CID 1246678
4-[(1S)-1-(4-methoxyanilino)-2-oxo-2-phenylethyl]benzoic acid
CID 175404529
4-methoxybenzoic acid;pyridine
CID 174860408
methyl N-(4-methoxybenzoyl)carbamate
CID 10420604
anisole;methyl 4-methoxybenzoate
CID 158093995
(2R,3S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-3-hydroxybutanoic acid
CID 175799050

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-methoxyphenyl)-diphenylmethyl]amino]benzoic acid?
The IUPAC name of 4-[[(4-methoxyphenyl)-diphenylmethyl]amino]benzoic acid (CID 13008997) is 4-[[(4-methoxyphenyl)-diphenylmethyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(4-methoxyphenyl)-diphenylmethyl]amino]benzoic acid?
The canonical SMILES for 4-[[(4-methoxyphenyl)-diphenylmethyl]amino]benzoic acid is COc1ccc(C(Nc2ccc(C(=O)O)cc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-[[(4-methoxyphenyl)-diphenylmethyl]amino]benzoic acid?
The InChIKey is PRLSNJXFQMABBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO3/c1-31-25-18-14-23(15-19-25)27(21-8-4-2-5-9-21,22-10-6-3-7-11-22)28-24-16-12-20(13-17-24)26(29)30/h2-19,28H,1H3,(H,29,30).
What are the key properties of 4-[[(4-methoxyphenyl)-diphenylmethyl]amino]benzoic acid?
4-[[(4-methoxyphenyl)-diphenylmethyl]amino]benzoic acid has a molecular weight of 409.49 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-methoxyphenyl)-diphenylmethyl]amino]benzoic acid is sourced from PubChem (CID 13008997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).