2-[2-[4-[[(4-chloro-2,5-difluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid

C31H26ClF2NO3 — CID 66774837

IUPAC2-[2-[4-[[(4-chloro-2,5-difluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1-c1ccc(CN(CCCc2ccccc2)C(=O)c2cc(F)c(Cl)cc2F)cc1
InChIInChI=1S/C31H26ClF2NO3/c32-27-19-28(33)26(18-29(27)34)31(38)35(16-6-9-21-7-2-1-3-8-21)20-22-12-14-23(15-13-22)25-11-5-4-10-24(25)17-30(36)37/h1-5,7-8,10-15,18-19H,6,9,16-17,20H2,(H,36,37)
InChIKeyQBWJKODXQLETOB-UHFFFAOYSA-N
MW534.00 g/mol
LogP7.19
Rot. Bonds10

About 2-[2-[4-[[(4-chloro-2,5-difluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid

2-[2-[4-[[(4-chloro-2,5-difluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid (PubChem CID 66774837) has the molecular formula C31H26ClF2NO3 and a molecular weight of 534.00 g/mol. Its IUPAC name is 2-[2-[4-[[(4-chloro-2,5-difluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[[(4-chloro-2,5-difluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid
PubChem CID66774837
Molecular FormulaC31H26ClF2NO3
Molecular Weight534.00 g/mol
Exact Mass533.16
IUPAC Name2-[2-[4-[[(4-chloro-2,5-difluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1-c1ccc(CN(CCCc2ccccc2)C(=O)c2cc(F)c(Cl)cc2F)cc1
InChIInChI=1S/C31H26ClF2NO3/c32-27-19-28(33)26(18-29(27)34)31(38)35(16-6-9-21-7-2-1-3-8-21)20-22-12-14-23(15-13-22)25-11-5-4-10-24(25)17-30(36)37/h1-5,7-8,10-15,18-19H,6,9,16-17,20H2,(H,36,37)
InChIKeyQBWJKODXQLETOB-UHFFFAOYSA-N
XLogP7.19
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.00
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[(4-chloro-2,5-difluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[4-[[(4-chloro-2,5-difluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid (CID 66774837) is 2-[2-[4-[[(4-chloro-2,5-difluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[4-[[(4-chloro-2,5-difluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[4-[[(4-chloro-2,5-difluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid is O=C(O)Cc1ccccc1-c1ccc(CN(CCCc2ccccc2)C(=O)c2cc(F)c(Cl)cc2F)cc1.
What is the InChIKey of 2-[2-[4-[[(4-chloro-2,5-difluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid?
The InChIKey is QBWJKODXQLETOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClF2NO3/c32-27-19-28(33)26(18-29(27)34)31(38)35(16-6-9-21-7-2-1-3-8-21)20-22-12-14-23(15-13-22)25-11-5-4-10-24(25)17-30(36)37/h1-5,7-8,10-15,18-19H,6,9,16-17,20H2,(H,36,37).
What are the key properties of 2-[2-[4-[[(4-chloro-2,5-difluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid?
2-[2-[4-[[(4-chloro-2,5-difluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid has a molecular weight of 534.00 g/mol, XLogP of 7.19, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[(4-chloro-2,5-difluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 66774837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).