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

C27H22ClFN2O5 — CID 66963816

IUPAC2-[5-[3-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-2-fluorophenyl]acetic acid
SMILESCc1onc(-c2cccc(-c3ccc(F)c(CC(=O)O)c3)c2)c1NC(=O)OCCc1ccccc1Cl
InChIInChI=1S/C27H22ClFN2O5/c1-16-25(30-27(34)35-12-11-17-5-2-3-8-22(17)28)26(31-36-16)20-7-4-6-18(13-20)19-9-10-23(29)21(14-19)15-24(32)33/h2-10,13-14H,11-12,15H2,1H3,(H,30,34)(H,32,33)
InChIKeyNOUSIYACVSVVLS-UHFFFAOYSA-N
MW508.93 g/mol
LogP6.53
Rot. Bonds8

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

2-[5-[3-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-2-fluorophenyl]acetic acid (PubChem CID 66963816) has the molecular formula C27H22ClFN2O5 and a molecular weight of 508.93 g/mol. Its IUPAC name is 2-[5-[3-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-2-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[5-[3-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-2-fluorophenyl]acetic acid
PubChem CID66963816
Molecular FormulaC27H22ClFN2O5
Molecular Weight508.93 g/mol
Exact Mass508.12
IUPAC Name2-[5-[3-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-2-fluorophenyl]acetic acid
SMILESCc1onc(-c2cccc(-c3ccc(F)c(CC(=O)O)c3)c2)c1NC(=O)OCCc1ccccc1Cl
InChIInChI=1S/C27H22ClFN2O5/c1-16-25(30-27(34)35-12-11-17-5-2-3-8-22(17)28)26(31-36-16)20-7-4-6-18(13-20)19-9-10-23(29)21(14-19)15-24(32)33/h2-10,13-14H,11-12,15H2,1H3,(H,30,34)(H,32,33)
InChIKeyNOUSIYACVSVVLS-UHFFFAOYSA-N
XLogP6.53
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.93
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-2-fluorophenyl]acetic acid?
The IUPAC name of 2-[5-[3-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-2-fluorophenyl]acetic acid (CID 66963816) is 2-[5-[3-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-2-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[5-[3-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-2-fluorophenyl]acetic acid?
The canonical SMILES for 2-[5-[3-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-2-fluorophenyl]acetic acid is Cc1onc(-c2cccc(-c3ccc(F)c(CC(=O)O)c3)c2)c1NC(=O)OCCc1ccccc1Cl.
What is the InChIKey of 2-[5-[3-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-2-fluorophenyl]acetic acid?
The InChIKey is NOUSIYACVSVVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN2O5/c1-16-25(30-27(34)35-12-11-17-5-2-3-8-22(17)28)26(31-36-16)20-7-4-6-18(13-20)19-9-10-23(29)21(14-19)15-24(32)33/h2-10,13-14H,11-12,15H2,1H3,(H,30,34)(H,32,33).
What are the key properties of 2-[5-[3-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-2-fluorophenyl]acetic acid?
2-[5-[3-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-2-fluorophenyl]acetic acid has a molecular weight of 508.93 g/mol, XLogP of 6.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]-2-fluorophenyl]acetic acid is sourced from PubChem (CID 66963816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).