3-[3-[[(4-chlorobenzoyl)-(2-phenylethyl)amino]methyl]phenyl]benzoic acid

C29H24ClNO3 — CID 11496867

IUPAC3-[3-[[(4-chlorobenzoyl)-(2-phenylethyl)amino]methyl]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc(CN(CCc3ccccc3)C(=O)c3ccc(Cl)cc3)c2)c1
InChIInChI=1S/C29H24ClNO3/c30-27-14-12-23(13-15-27)28(32)31(17-16-21-6-2-1-3-7-21)20-22-8-4-9-24(18-22)25-10-5-11-26(19-25)29(33)34/h1-15,18-19H,16-17,20H2,(H,33,34)
InChIKeyLGCOJWMLCIHISQ-UHFFFAOYSA-N
MW469.97 g/mol
LogP6.59
Rot. Bonds8

About 3-[3-[[(4-chlorobenzoyl)-(2-phenylethyl)amino]methyl]phenyl]benzoic acid

3-[3-[[(4-chlorobenzoyl)-(2-phenylethyl)amino]methyl]phenyl]benzoic acid (PubChem CID 11496867) has the molecular formula C29H24ClNO3 and a molecular weight of 469.97 g/mol. Its IUPAC name is 3-[3-[[(4-chlorobenzoyl)-(2-phenylethyl)amino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[[(4-chlorobenzoyl)-(2-phenylethyl)amino]methyl]phenyl]benzoic acid
PubChem CID11496867
Molecular FormulaC29H24ClNO3
Molecular Weight469.97 g/mol
Exact Mass469.14
IUPAC Name3-[3-[[(4-chlorobenzoyl)-(2-phenylethyl)amino]methyl]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc(CN(CCc3ccccc3)C(=O)c3ccc(Cl)cc3)c2)c1
InChIInChI=1S/C29H24ClNO3/c30-27-14-12-23(13-15-27)28(32)31(17-16-21-6-2-1-3-7-21)20-22-8-4-9-24(18-22)25-10-5-11-26(19-25)29(33)34/h1-15,18-19H,16-17,20H2,(H,33,34)
InChIKeyLGCOJWMLCIHISQ-UHFFFAOYSA-N
XLogP6.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.97
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-[[(4-chlorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 11663429
4-[3-[[benzyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid
CID 11705513
3-(4-chlorophenyl)benzoic acid
CID 2757419
4-[3-[[benzyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 68520532
sodium 3-[3-[[(4-methoxybenzoyl)-(4-phenylbutyl)amino]methyl]phenyl]benzoate
CID 23663737
2-[(3-chlorobenzoyl)-(2-phenylethyl)amino]acetic acid
CID 99819195
3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 65486667
3-[(N-(4-chlorobenzoyl)-2-ethylanilino)methyl]benzoic acid
CID 84558995
3-[[[3-[[[3-[[[3-[[[3-[[[3-[[benzoyl(ethyl)amino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoic acid
CID 56590718
N-benzyl-4-nitro-N-(2-phenylethyl)benzamide
CID 26881227
3-[2-[[(4-chlorophenyl)methyl-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 68520277
N-benzyl-4-chloro-N-[[3-(4-chlorophenoxy)phenyl]methyl]benzamide
CID 3890451

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(4-chlorobenzoyl)-(2-phenylethyl)amino]methyl]phenyl]benzoic acid?
The IUPAC name of 3-[3-[[(4-chlorobenzoyl)-(2-phenylethyl)amino]methyl]phenyl]benzoic acid (CID 11496867) is 3-[3-[[(4-chlorobenzoyl)-(2-phenylethyl)amino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[3-[[(4-chlorobenzoyl)-(2-phenylethyl)amino]methyl]phenyl]benzoic acid?
The canonical SMILES for 3-[3-[[(4-chlorobenzoyl)-(2-phenylethyl)amino]methyl]phenyl]benzoic acid is O=C(O)c1cccc(-c2cccc(CN(CCc3ccccc3)C(=O)c3ccc(Cl)cc3)c2)c1.
What is the InChIKey of 3-[3-[[(4-chlorobenzoyl)-(2-phenylethyl)amino]methyl]phenyl]benzoic acid?
The InChIKey is LGCOJWMLCIHISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClNO3/c30-27-14-12-23(13-15-27)28(32)31(17-16-21-6-2-1-3-7-21)20-22-8-4-9-24(18-22)25-10-5-11-26(19-25)29(33)34/h1-15,18-19H,16-17,20H2,(H,33,34).
What are the key properties of 3-[3-[[(4-chlorobenzoyl)-(2-phenylethyl)amino]methyl]phenyl]benzoic acid?
3-[3-[[(4-chlorobenzoyl)-(2-phenylethyl)amino]methyl]phenyl]benzoic acid has a molecular weight of 469.97 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(4-chlorobenzoyl)-(2-phenylethyl)amino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 11496867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).