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

C27H23FN2O5 — CID 66964029

IUPAC2-[4-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid
SMILESCc1onc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)OC(C)c1ccccc1F
InChIInChI=1S/C27H23FN2O5/c1-16(22-5-3-4-6-23(22)28)34-27(33)29-25-17(2)35-30-26(25)21-13-11-20(12-14-21)19-9-7-18(8-10-19)15-24(31)32/h3-14,16H,15H2,1-2H3,(H,29,33)(H,31,32)
InChIKeyCAIXJNGREPLJPB-UHFFFAOYSA-N
MW474.49 g/mol
LogP6.39
Rot. Bonds7

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

2-[4-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid (PubChem CID 66964029) has the molecular formula C27H23FN2O5 and a molecular weight of 474.49 g/mol. Its IUPAC name is 2-[4-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid
PubChem CID66964029
Molecular FormulaC27H23FN2O5
Molecular Weight474.49 g/mol
Exact Mass474.16
IUPAC Name2-[4-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid
SMILESCc1onc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)OC(C)c1ccccc1F
InChIInChI=1S/C27H23FN2O5/c1-16(22-5-3-4-6-23(22)28)34-27(33)29-25-17(2)35-30-26(25)21-13-11-20(12-14-21)19-9-7-18(8-10-19)15-24(31)32/h3-14,16H,15H2,1-2H3,(H,29,33)(H,31,32)
InChIKeyCAIXJNGREPLJPB-UHFFFAOYSA-N
XLogP6.39
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.49
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]propanoic acid
CID 50923402
ethyl 2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]sulfanylphenyl]acetate
CID 66963987
2-[4-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]methylsulfanyl]phenyl]acetic acid
CID 50923948
2-[4-[4-[4-[1-(2,6-dichlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid
CID 50923684
methyl 2-[5-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]tetrazol-2-yl]acetate
CID 77212378
2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]phenyl]acetic acid
CID 68755034
2-[4-[5-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]phenyl]acetic acid
CID 70875830
[(1R)-1-(2-bromophenyl)ethyl] N-(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbamate
CID 59074061
2-[4-[4-[3-methyl-4-[[(1R)-1-(2-methylphenyl)ethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 46239000
2-[3-[2-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]acetic acid
CID 46239991
1-(2-fluorophenyl)ethyl N-[5-[4-[4-(cyanomethyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 75182769
2-[4-[4-[4-[2-(2,5-difluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid
CID 66964593

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid (CID 66964029) is 2-[4-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid is Cc1onc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)OC(C)c1ccccc1F.
What is the InChIKey of 2-[4-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid?
The InChIKey is CAIXJNGREPLJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O5/c1-16(22-5-3-4-6-23(22)28)34-27(33)29-25-17(2)35-30-26(25)21-13-11-20(12-14-21)19-9-7-18(8-10-19)15-24(31)32/h3-14,16H,15H2,1-2H3,(H,29,33)(H,31,32).
What are the key properties of 2-[4-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid?
2-[4-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid has a molecular weight of 474.49 g/mol, XLogP of 6.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 66964029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).