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

C30H26FNO3 — CID 66774976

IUPAC2-[4-[[(3-fluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(CN(CCCc2ccccc2)C(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C30H26FNO3/c31-26-12-6-11-25(20-26)29(33)32(19-7-10-22-8-2-1-3-9-22)21-23-15-17-24(18-16-23)27-13-4-5-14-28(27)30(34)35/h1-6,8-9,11-18,20H,7,10,19,21H2,(H,34,35)
InChIKeyRIUIBOKZEQKOMJ-UHFFFAOYSA-N
MW467.54 g/mol
LogP6.47
Rot. Bonds9

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

2-[4-[[(3-fluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid (PubChem CID 66774976) has the molecular formula C30H26FNO3 and a molecular weight of 467.54 g/mol. Its IUPAC name is 2-[4-[[(3-fluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[(3-fluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
PubChem CID66774976
Molecular FormulaC30H26FNO3
Molecular Weight467.54 g/mol
Exact Mass467.19
IUPAC Name2-[4-[[(3-fluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(CN(CCCc2ccccc2)C(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C30H26FNO3/c31-26-12-6-11-25(20-26)29(33)32(19-7-10-22-8-2-1-3-9-22)21-23-15-17-24(18-16-23)27-13-4-5-14-28(27)30(34)35/h1-6,8-9,11-18,20H,7,10,19,21H2,(H,34,35)
InChIKeyRIUIBOKZEQKOMJ-UHFFFAOYSA-N
XLogP6.47
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.54
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3-fluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[(3-fluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid (CID 66774976) is 2-[4-[[(3-fluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[(3-fluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[(3-fluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid is O=C(O)c1ccccc1-c1ccc(CN(CCCc2ccccc2)C(=O)c2cccc(F)c2)cc1.
What is the InChIKey of 2-[4-[[(3-fluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
The InChIKey is RIUIBOKZEQKOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FNO3/c31-26-12-6-11-25(20-26)29(33)32(19-7-10-22-8-2-1-3-9-22)21-23-15-17-24(18-16-23)27-13-4-5-14-28(27)30(34)35/h1-6,8-9,11-18,20H,7,10,19,21H2,(H,34,35).
What are the key properties of 2-[4-[[(3-fluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
2-[4-[[(3-fluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid has a molecular weight of 467.54 g/mol, XLogP of 6.47, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3-fluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 66774976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).