2-[4-[[(3,5-dimethylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid

C32H31NO3 — CID 66773650

IUPAC2-[4-[[(3,5-dimethylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
SMILESCc1cc(C)cc(C(=O)N(CCCc2ccccc2)Cc2ccc(-c3ccccc3C(=O)O)cc2)c1
InChIInChI=1S/C32H31NO3/c1-23-19-24(2)21-28(20-23)31(34)33(18-8-11-25-9-4-3-5-10-25)22-26-14-16-27(17-15-26)29-12-6-7-13-30(29)32(35)36/h3-7,9-10,12-17,19-21H,8,11,18,22H2,1-2H3,(H,35,36)
InChIKeyNCAMCIPTPPKVJE-UHFFFAOYSA-N
MW477.60 g/mol
LogP6.94
Rot. Bonds9

About 2-[4-[[(3,5-dimethylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid

2-[4-[[(3,5-dimethylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid (PubChem CID 66773650) has the molecular formula C32H31NO3 and a molecular weight of 477.60 g/mol. Its IUPAC name is 2-[4-[[(3,5-dimethylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[(3,5-dimethylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
PubChem CID66773650
Molecular FormulaC32H31NO3
Molecular Weight477.60 g/mol
Exact Mass477.23
IUPAC Name2-[4-[[(3,5-dimethylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
SMILESCc1cc(C)cc(C(=O)N(CCCc2ccccc2)Cc2ccc(-c3ccccc3C(=O)O)cc2)c1
InChIInChI=1S/C32H31NO3/c1-23-19-24(2)21-28(20-23)31(34)33(18-8-11-25-9-4-3-5-10-25)22-26-14-16-27(17-15-26)29-12-6-7-13-30(29)32(35)36/h3-7,9-10,12-17,19-21H,8,11,18,22H2,1-2H3,(H,35,36)
InChIKeyNCAMCIPTPPKVJE-UHFFFAOYSA-N
XLogP6.94
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.60
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3,5-dimethylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[(3,5-dimethylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid (CID 66773650) is 2-[4-[[(3,5-dimethylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[(3,5-dimethylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[(3,5-dimethylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid is Cc1cc(C)cc(C(=O)N(CCCc2ccccc2)Cc2ccc(-c3ccccc3C(=O)O)cc2)c1.
What is the InChIKey of 2-[4-[[(3,5-dimethylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
The InChIKey is NCAMCIPTPPKVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31NO3/c1-23-19-24(2)21-28(20-23)31(34)33(18-8-11-25-9-4-3-5-10-25)22-26-14-16-27(17-15-26)29-12-6-7-13-30(29)32(35)36/h3-7,9-10,12-17,19-21H,8,11,18,22H2,1-2H3,(H,35,36).
What are the key properties of 2-[4-[[(3,5-dimethylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
2-[4-[[(3,5-dimethylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid has a molecular weight of 477.60 g/mol, XLogP of 6.94, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3,5-dimethylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 66773650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).