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

C27H22F2N2O5 — CID 66964593

IUPAC2-[4-[4-[4-[2-(2,5-difluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid
SMILESCc1onc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)OCCc1cc(F)ccc1F
InChIInChI=1S/C27H22F2N2O5/c1-16-25(30-27(34)35-13-12-21-15-22(28)10-11-23(21)29)26(31-36-16)20-8-6-19(7-9-20)18-4-2-17(3-5-18)14-24(32)33/h2-11,15H,12-14H2,1H3,(H,30,34)(H,32,33)
InChIKeyJPIIUDIFEGBISU-UHFFFAOYSA-N
MW492.48 g/mol
LogP6.01
Rot. Bonds8

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

2-[4-[4-[4-[2-(2,5-difluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid (PubChem CID 66964593) has the molecular formula C27H22F2N2O5 and a molecular weight of 492.48 g/mol. Its IUPAC name is 2-[4-[4-[4-[2-(2,5-difluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[4-[2-(2,5-difluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid
PubChem CID66964593
Molecular FormulaC27H22F2N2O5
Molecular Weight492.48 g/mol
Exact Mass492.15
IUPAC Name2-[4-[4-[4-[2-(2,5-difluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid
SMILESCc1onc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)OCCc1cc(F)ccc1F
InChIInChI=1S/C27H22F2N2O5/c1-16-25(30-27(34)35-13-12-21-15-22(28)10-11-23(21)29)26(31-36-16)20-8-6-19(7-9-20)18-4-2-17(3-5-18)14-24(32)33/h2-11,15H,12-14H2,1H3,(H,30,34)(H,32,33)
InChIKeyJPIIUDIFEGBISU-UHFFFAOYSA-N
XLogP6.01
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.48
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[2-(2,5-difluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-[4-[2-(2,5-difluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid (CID 66964593) is 2-[4-[4-[4-[2-(2,5-difluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[4-[2-(2,5-difluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[4-[2-(2,5-difluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid is Cc1onc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)OCCc1cc(F)ccc1F.
What is the InChIKey of 2-[4-[4-[4-[2-(2,5-difluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid?
The InChIKey is JPIIUDIFEGBISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N2O5/c1-16-25(30-27(34)35-13-12-21-15-22(28)10-11-23(21)29)26(31-36-16)20-8-6-19(7-9-20)18-4-2-17(3-5-18)14-24(32)33/h2-11,15H,12-14H2,1H3,(H,30,34)(H,32,33).
What are the key properties of 2-[4-[4-[4-[2-(2,5-difluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid?
2-[4-[4-[4-[2-(2,5-difluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid has a molecular weight of 492.48 g/mol, XLogP of 6.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[2-(2,5-difluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 66964593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).