2-[4-[[(2-chloro-6-fluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid

C30H25ClFNO3 — CID 66774938

IUPAC2-[4-[[(2-chloro-6-fluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(CN(CCCc2ccccc2)C(=O)c2c(F)cccc2Cl)cc1
InChIInChI=1S/C30H25ClFNO3/c31-26-13-6-14-27(32)28(26)29(34)33(19-7-10-21-8-2-1-3-9-21)20-22-15-17-23(18-16-22)24-11-4-5-12-25(24)30(35)36/h1-6,8-9,11-18H,7,10,19-20H2,(H,35,36)
InChIKeyPHYRGGLCAIJDOT-UHFFFAOYSA-N
MW501.99 g/mol
LogP7.12
Rot. Bonds9

About 2-[4-[[(2-chloro-6-fluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid

2-[4-[[(2-chloro-6-fluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid (PubChem CID 66774938) has the molecular formula C30H25ClFNO3 and a molecular weight of 501.99 g/mol. Its IUPAC name is 2-[4-[[(2-chloro-6-fluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[(2-chloro-6-fluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
PubChem CID66774938
Molecular FormulaC30H25ClFNO3
Molecular Weight501.99 g/mol
Exact Mass501.15
IUPAC Name2-[4-[[(2-chloro-6-fluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(CN(CCCc2ccccc2)C(=O)c2c(F)cccc2Cl)cc1
InChIInChI=1S/C30H25ClFNO3/c31-26-13-6-14-27(32)28(26)29(34)33(19-7-10-21-8-2-1-3-9-21)20-22-15-17-23(18-16-22)24-11-4-5-12-25(24)30(35)36/h1-6,8-9,11-18H,7,10,19-20H2,(H,35,36)
InChIKeyPHYRGGLCAIJDOT-UHFFFAOYSA-N
XLogP7.12
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.99
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[[[2-fluoro-4-(trifluoromethyl)benzoyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 66774821
2-[2-[4-[[(2-chloro-4,5-difluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid
CID 66775563
2-[4-[[[2-(3-chlorophenyl)acetyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 66775465
2-[4-[[(2,5-dichlorobenzoyl)-[3-(4-methoxyphenyl)propyl]amino]methyl]phenyl]benzoic acid
CID 66775453
2-[4-[[3-phenylpropyl-[4-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]benzoic acid
CID 66774761
2-[4-[[benzoyl(butyl)amino]methyl]phenyl]benzoic acid
CID 162648208
2-[4-[[(2-methoxy-4-methylsulfanylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 66774637
2-[4-[[2-phenylbutanoyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 66774123
2-[4-[(3,5-dimethoxyphenyl)methyl-(3-phenylpropyl)carbamoyl]phenyl]benzoic acid
CID 66775571
2-[4-[[[2-(4-methoxyphenyl)acetyl]-[3-(4-methoxyphenyl)propyl]amino]methyl]phenyl]benzoic acid
CID 66774846
2-[4-[[(4-nitrobenzoyl)-(2-phenylethyl)amino]methyl]phenyl]benzoic acid
CID 66773989
[2-(dibenzylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7820802

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2-chloro-6-fluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[(2-chloro-6-fluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid (CID 66774938) is 2-[4-[[(2-chloro-6-fluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[(2-chloro-6-fluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[(2-chloro-6-fluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid is O=C(O)c1ccccc1-c1ccc(CN(CCCc2ccccc2)C(=O)c2c(F)cccc2Cl)cc1.
What is the InChIKey of 2-[4-[[(2-chloro-6-fluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
The InChIKey is PHYRGGLCAIJDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClFNO3/c31-26-13-6-14-27(32)28(26)29(34)33(19-7-10-21-8-2-1-3-9-21)20-22-15-17-23(18-16-22)24-11-4-5-12-25(24)30(35)36/h1-6,8-9,11-18H,7,10,19-20H2,(H,35,36).
What are the key properties of 2-[4-[[(2-chloro-6-fluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
2-[4-[[(2-chloro-6-fluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid has a molecular weight of 501.99 g/mol, XLogP of 7.12, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2-chloro-6-fluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 66774938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).