4-[3-[[(4-chlorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid

C30H26ClNO3 — CID 11663429

IUPAC4-[3-[[(4-chlorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cccc(CN(CCCc3ccccc3)C(=O)c3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C30H26ClNO3/c31-28-17-15-25(16-18-28)29(33)32(19-5-9-22-6-2-1-3-7-22)21-23-8-4-10-27(20-23)24-11-13-26(14-12-24)30(34)35/h1-4,6-8,10-18,20H,5,9,19,21H2,(H,34,35)
InChIKeyAJQSBLNNJXZEQG-UHFFFAOYSA-N
MW484.00 g/mol
LogP6.98
Rot. Bonds9

About 4-[3-[[(4-chlorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid

4-[3-[[(4-chlorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid (PubChem CID 11663429) has the molecular formula C30H26ClNO3 and a molecular weight of 484.00 g/mol. Its IUPAC name is 4-[3-[[(4-chlorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[[(4-chlorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
PubChem CID11663429
Molecular FormulaC30H26ClNO3
Molecular Weight484.00 g/mol
Exact Mass483.16
IUPAC Name4-[3-[[(4-chlorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cccc(CN(CCCc3ccccc3)C(=O)c3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C30H26ClNO3/c31-28-17-15-25(16-18-28)29(33)32(19-5-9-22-6-2-1-3-7-22)21-23-8-4-10-27(20-23)24-11-13-26(14-12-24)30(34)35/h1-4,6-8,10-18,20H,5,9,19,21H2,(H,34,35)
InChIKeyAJQSBLNNJXZEQG-UHFFFAOYSA-N
XLogP6.98
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.00
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-[[(4-chlorobenzoyl)-(2-phenylethyl)amino]methyl]phenyl]benzoic acid
CID 11496867
4-[3-[[benzyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 68520532
4-[3-[[benzyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid
CID 11705513
4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]benzoic acid
CID 66774944
sodium 3-[3-[[(4-methoxybenzoyl)-(4-phenylbutyl)amino]methyl]phenyl]benzoate
CID 23663737
4-(dibenzylcarbamoyl)benzoic acid
CID 67563328
3-(4-chlorophenyl)benzoic acid
CID 2757419
N-benzyl-4-chloro-N-[[3-(4-chlorophenoxy)phenyl]methyl]benzamide
CID 3890451
N-[(3-aminophenyl)methyl]-4-chloro-N-propylbenzamide
CID 43459684
2-[4-[(3,5-dimethoxyphenyl)methyl-(3-phenylpropyl)carbamoyl]phenyl]benzoic acid
CID 66775571
N-(3-aminopropyl)-N-benzyl-4-methylbenzamide
CID 107365954
sodium 4-[4-[[butyl-(4-chlorobenzoyl)amino]methyl]phenyl]benzoate
CID 23713087

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(4-chlorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
The IUPAC name of 4-[3-[[(4-chlorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid (CID 11663429) is 4-[3-[[(4-chlorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[3-[[(4-chlorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
The canonical SMILES for 4-[3-[[(4-chlorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid is O=C(O)c1ccc(-c2cccc(CN(CCCc3ccccc3)C(=O)c3ccc(Cl)cc3)c2)cc1.
What is the InChIKey of 4-[3-[[(4-chlorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
The InChIKey is AJQSBLNNJXZEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClNO3/c31-28-17-15-25(16-18-28)29(33)32(19-5-9-22-6-2-1-3-7-22)21-23-8-4-10-27(20-23)24-11-13-26(14-12-24)30(34)35/h1-4,6-8,10-18,20H,5,9,19,21H2,(H,34,35).
What are the key properties of 4-[3-[[(4-chlorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
4-[3-[[(4-chlorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid has a molecular weight of 484.00 g/mol, XLogP of 6.98, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(4-chlorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 11663429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).