2-[3-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-4-fluorophenyl]acetic acid

C27H22ClFN2O5 — CID 50924406

IUPAC2-[3-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-4-fluorophenyl]acetic acid
SMILESCc1onc(-c2cccc(-c3cc(CC(=O)O)ccc3F)c2)c1NC(=O)OC(C)c1ccccc1Cl
InChIInChI=1S/C27H22ClFN2O5/c1-15(20-8-3-4-9-22(20)28)35-27(34)30-25-16(2)36-31-26(25)19-7-5-6-18(14-19)21-12-17(13-24(32)33)10-11-23(21)29/h3-12,14-15H,13H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyKZJYFEKWPFNHEN-UHFFFAOYSA-N
MW508.93 g/mol
LogP7.05
Rot. Bonds7

About 2-[3-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-4-fluorophenyl]acetic acid

2-[3-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-4-fluorophenyl]acetic acid (PubChem CID 50924406) has the molecular formula C27H22ClFN2O5 and a molecular weight of 508.93 g/mol. Its IUPAC name is 2-[3-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-4-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-4-fluorophenyl]acetic acid
PubChem CID50924406
Molecular FormulaC27H22ClFN2O5
Molecular Weight508.93 g/mol
Exact Mass508.12
IUPAC Name2-[3-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-4-fluorophenyl]acetic acid
SMILESCc1onc(-c2cccc(-c3cc(CC(=O)O)ccc3F)c2)c1NC(=O)OC(C)c1ccccc1Cl
InChIInChI=1S/C27H22ClFN2O5/c1-15(20-8-3-4-9-22(20)28)35-27(34)30-25-16(2)36-31-26(25)19-7-5-6-18(14-19)21-12-17(13-24(32)33)10-11-23(21)29/h3-12,14-15H,13H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyKZJYFEKWPFNHEN-UHFFFAOYSA-N
XLogP7.05
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.93
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-4-fluorophenyl]acetic acid with MolForge

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Related Compounds

Bms-986020
CID 49792850
3-(((4-(4-(((1-(2-Chlorophenyl)ethoxy)carbonyl)amino)-3-methyl-5-isoxazolyl)phenyl)methyl)thio)propanoic acid
CID 10367662
2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 46213949
AM-966
CID 46240292
2-Chloro-6-fluorobenzyl (3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl)carbamate
CID 2804997
3-(4-(4-((1-(2-Chlorophenyl)ethoxy)carbonylamino)-3-methyl-5-isoxazolyl)benzylsulfanyl)propanoic acid methyl ester
CID 9913405
4-(4-(4-((1-(2-Chlorophenyl)ethoxy)carbonyl)isoxazol-3-yl)phenylamino)-4-oxobutanoic acid
CID 11167018
2-(4-(4-((1-(2-Chlorophenyl)ethoxy)carbonyl)isoxazol-3-yl)phenethylthio)acetic acid
CID 11236547
3-(4-(4-((1-(2-Chlorophenyl)ethoxy)carbonyl)isoxazol-3-yl)benzylthio)propanoic acid
CID 11374611
(2-chloro-6-fluorophenyl)methyl N-[3-(2,6-dichlorophenyl)-5-ethyl-1,2-oxazol-4-yl]carbamate
CID 25138309
(2-chlorophenyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
CID 25204469
(2,5-dichlorophenyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
CID 25204470

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-4-fluorophenyl]acetic acid?
The IUPAC name of 2-[3-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-4-fluorophenyl]acetic acid (CID 50924406) is 2-[3-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-4-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[3-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-4-fluorophenyl]acetic acid?
The canonical SMILES for 2-[3-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-4-fluorophenyl]acetic acid is Cc1onc(-c2cccc(-c3cc(CC(=O)O)ccc3F)c2)c1NC(=O)OC(C)c1ccccc1Cl.
What is the InChIKey of 2-[3-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-4-fluorophenyl]acetic acid?
The InChIKey is KZJYFEKWPFNHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN2O5/c1-15(20-8-3-4-9-22(20)28)35-27(34)30-25-16(2)36-31-26(25)19-7-5-6-18(14-19)21-12-17(13-24(32)33)10-11-23(21)29/h3-12,14-15H,13H2,1-2H3,(H,30,34)(H,32,33).
What are the key properties of 2-[3-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-4-fluorophenyl]acetic acid?
2-[3-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-4-fluorophenyl]acetic acid has a molecular weight of 508.93 g/mol, XLogP of 7.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-4-fluorophenyl]acetic acid is sourced from PubChem (CID 50924406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).