2-[3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]phenyl]phenyl]acetic acid

C22H17ClFNO3 — CID 59219223

IUPAC2-[3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]phenyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(-c2cccc(CNC(=O)c3ccc(Cl)cc3F)c2)c1
InChIInChI=1S/C22H17ClFNO3/c23-18-7-8-19(20(24)12-18)22(28)25-13-15-4-2-6-17(10-15)16-5-1-3-14(9-16)11-21(26)27/h1-10,12H,11,13H2,(H,25,28)(H,26,27)
InChIKeyOJWLRRREDCNIES-UHFFFAOYSA-N
MW397.83 g/mol
LogP4.70
Rot. Bonds6

About 2-[3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]phenyl]phenyl]acetic acid

2-[3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]phenyl]phenyl]acetic acid (PubChem CID 59219223) has the molecular formula C22H17ClFNO3 and a molecular weight of 397.83 g/mol. Its IUPAC name is 2-[3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]phenyl]phenyl]acetic acid
PubChem CID59219223
Molecular FormulaC22H17ClFNO3
Molecular Weight397.83 g/mol
Exact Mass397.09
IUPAC Name2-[3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]phenyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(-c2cccc(CNC(=O)c3ccc(Cl)cc3F)c2)c1
InChIInChI=1S/C22H17ClFNO3/c23-18-7-8-19(20(24)12-18)22(28)25-13-15-4-2-6-17(10-15)16-5-1-3-14(9-16)11-21(26)27/h1-10,12H,11,13H2,(H,25,28)(H,26,27)
InChIKeyOJWLRRREDCNIES-UHFFFAOYSA-N
XLogP4.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.83
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]phenyl]phenyl]acetic acid (CID 59219223) is 2-[3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]phenyl]phenyl]acetic acid is O=C(O)Cc1cccc(-c2cccc(CNC(=O)c3ccc(Cl)cc3F)c2)c1.
What is the InChIKey of 2-[3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]phenyl]phenyl]acetic acid?
The InChIKey is OJWLRRREDCNIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFNO3/c23-18-7-8-19(20(24)12-18)22(28)25-13-15-4-2-6-17(10-15)16-5-1-3-14(9-16)11-21(26)27/h1-10,12H,11,13H2,(H,25,28)(H,26,27).
What are the key properties of 2-[3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]phenyl]phenyl]acetic acid?
2-[3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]phenyl]phenyl]acetic acid has a molecular weight of 397.83 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 59219223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).