2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-cyanophenyl]-2-fluoroacetic acid

C24H18ClFN2O4 — CID 59403165

IUPAC2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-cyanophenyl]-2-fluoroacetic acid
SMILESN#Cc1cc(C(F)C(=O)O)ccc1Oc1ccc(C(=O)NCCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H18ClFN2O4/c25-19-6-1-15(2-7-19)11-12-28-23(29)16-3-8-20(9-4-16)32-21-10-5-17(13-18(21)14-27)22(26)24(30)31/h1-10,13,22H,11-12H2,(H,28,29)(H,30,31)
InChIKeyVJNMQMFRRYSIRC-UHFFFAOYSA-N
MW452.87 g/mol
LogP5.07
Rot. Bonds8

About 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-cyanophenyl]-2-fluoroacetic acid

2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-cyanophenyl]-2-fluoroacetic acid (PubChem CID 59403165) has the molecular formula C24H18ClFN2O4 and a molecular weight of 452.87 g/mol. Its IUPAC name is 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-cyanophenyl]-2-fluoroacetic acid.

Molecular Properties

Compound Name2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-cyanophenyl]-2-fluoroacetic acid
PubChem CID59403165
Molecular FormulaC24H18ClFN2O4
Molecular Weight452.87 g/mol
Exact Mass452.09
IUPAC Name2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-cyanophenyl]-2-fluoroacetic acid
SMILESN#Cc1cc(C(F)C(=O)O)ccc1Oc1ccc(C(=O)NCCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H18ClFN2O4/c25-19-6-1-15(2-7-19)11-12-28-23(29)16-3-8-20(9-4-16)32-21-10-5-17(13-18(21)14-27)22(26)24(30)31/h1-10,13,22H,11-12H2,(H,28,29)(H,30,31)
InChIKeyVJNMQMFRRYSIRC-UHFFFAOYSA-N
XLogP5.07
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.87
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-cyanophenyl]-2-fluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-cyanophenyl]acetate
CID 86669063
2-[3-cyano-4-[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid
CID 59403193
N-[2-(4-chlorophenyl)ethyl]-4-(difluoromethoxy)benzamide
CID 27646459
2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]propanoic acid
CID 68745701
methyl 7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-6-cyano-4-methyl-2,3-dihydrochromene-4-carboxylate;methyl 6-cyano-7-fluoro-4-methyl-2,3-dihydrochromene-4-carboxylate
CID 159382498
N-[2-(4-chlorophenyl)ethyl]-4-fluorobenzamide
CID 737426
2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[[[2-[(4-fluorophenyl)sulfonylamino]acetyl]amino]methyl]phenyl]acetic acid
CID 59403186
tert-butyl 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[(ethylsulfonylamino)methyl]phenyl]acetate
CID 69321552
2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-(2,3-dihydrothiophen-2-yl)phenyl]acetic acid
CID 71129366
2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[(pyridin-3-ylmethylamino)methyl]phenyl]acetic acid
CID 69088253
4-(4-chloro-2-cyanophenoxy)benzamide
CID 62493065
methyl 7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]-2-methylphenoxy]-6-cyano-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080595

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-cyanophenyl]-2-fluoroacetic acid?
The IUPAC name of 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-cyanophenyl]-2-fluoroacetic acid (CID 59403165) is 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-cyanophenyl]-2-fluoroacetic acid.
What is the SMILES notation for 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-cyanophenyl]-2-fluoroacetic acid?
The canonical SMILES for 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-cyanophenyl]-2-fluoroacetic acid is N#Cc1cc(C(F)C(=O)O)ccc1Oc1ccc(C(=O)NCCc2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-cyanophenyl]-2-fluoroacetic acid?
The InChIKey is VJNMQMFRRYSIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN2O4/c25-19-6-1-15(2-7-19)11-12-28-23(29)16-3-8-20(9-4-16)32-21-10-5-17(13-18(21)14-27)22(26)24(30)31/h1-10,13,22H,11-12H2,(H,28,29)(H,30,31).
What are the key properties of 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-cyanophenyl]-2-fluoroacetic acid?
2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-cyanophenyl]-2-fluoroacetic acid has a molecular weight of 452.87 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-cyanophenyl]-2-fluoroacetic acid is sourced from PubChem (CID 59403165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).