2-[4-[[benzoyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid

C30H27NO3 — CID 66775429

IUPAC2-[4-[[benzoyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(CN(CCCc2ccccc2)C(=O)c2ccccc2)cc1
InChIInChI=1S/C30H27NO3/c32-29(26-13-5-2-6-14-26)31(21-9-12-23-10-3-1-4-11-23)22-24-17-19-25(20-18-24)27-15-7-8-16-28(27)30(33)34/h1-8,10-11,13-20H,9,12,21-22H2,(H,33,34)
InChIKeyXUQGBBILZZDWTD-UHFFFAOYSA-N
MW449.55 g/mol
LogP6.33
Rot. Bonds9

About 2-[4-[[benzoyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid

2-[4-[[benzoyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid (PubChem CID 66775429) has the molecular formula C30H27NO3 and a molecular weight of 449.55 g/mol. Its IUPAC name is 2-[4-[[benzoyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[benzoyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
PubChem CID66775429
Molecular FormulaC30H27NO3
Molecular Weight449.55 g/mol
Exact Mass449.20
IUPAC Name2-[4-[[benzoyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(CN(CCCc2ccccc2)C(=O)c2ccccc2)cc1
InChIInChI=1S/C30H27NO3/c32-29(26-13-5-2-6-14-26)31(21-9-12-23-10-3-1-4-11-23)22-24-17-19-25(20-18-24)27-15-7-8-16-28(27)30(33)34/h1-8,10-11,13-20H,9,12,21-22H2,(H,33,34)
InChIKeyXUQGBBILZZDWTD-UHFFFAOYSA-N
XLogP6.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[benzoyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[benzoyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid (CID 66775429) is 2-[4-[[benzoyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[benzoyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[benzoyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid is O=C(O)c1ccccc1-c1ccc(CN(CCCc2ccccc2)C(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[4-[[benzoyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
The InChIKey is XUQGBBILZZDWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO3/c32-29(26-13-5-2-6-14-26)31(21-9-12-23-10-3-1-4-11-23)22-24-17-19-25(20-18-24)27-15-7-8-16-28(27)30(33)34/h1-8,10-11,13-20H,9,12,21-22H2,(H,33,34).
What are the key properties of 2-[4-[[benzoyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
2-[4-[[benzoyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid has a molecular weight of 449.55 g/mol, XLogP of 6.33, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[benzoyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 66775429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).