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

C27H22F2N2O5 — CID 46238897

IUPAC2-[4-[4-[4-[1-(2,4-difluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
SMILESCc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)OC(C)c1ccc(F)cc1F
InChIInChI=1S/C27H22F2N2O5/c1-15-25(30-27(34)35-16(2)22-12-11-21(28)14-23(22)29)26(36-31-15)20-9-7-19(8-10-20)18-5-3-17(4-6-18)13-24(32)33/h3-12,14,16H,13H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyNDFWFRRSDCFAHR-UHFFFAOYSA-N
MW492.48 g/mol
LogP6.53
Rot. Bonds7

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

2-[4-[4-[4-[1-(2,4-difluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid (PubChem CID 46238897) has the molecular formula C27H22F2N2O5 and a molecular weight of 492.48 g/mol. Its IUPAC name is 2-[4-[4-[4-[1-(2,4-difluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[4-[1-(2,4-difluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
PubChem CID46238897
Molecular FormulaC27H22F2N2O5
Molecular Weight492.48 g/mol
Exact Mass492.15
IUPAC Name2-[4-[4-[4-[1-(2,4-difluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
SMILESCc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)OC(C)c1ccc(F)cc1F
InChIInChI=1S/C27H22F2N2O5/c1-15-25(30-27(34)35-16(2)22-12-11-21(28)14-23(22)29)26(36-31-15)20-9-7-19(8-10-20)18-5-3-17(4-6-18)13-24(32)33/h3-12,14,16H,13H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyNDFWFRRSDCFAHR-UHFFFAOYSA-N
XLogP6.53
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.48
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-[4-[4-[4-[1-(2,4-difluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-[4-[1-(2,4-difluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid (CID 46238897) is 2-[4-[4-[4-[1-(2,4-difluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[4-[1-(2,4-difluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[4-[1-(2,4-difluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid is Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)OC(C)c1ccc(F)cc1F.
What is the InChIKey of 2-[4-[4-[4-[1-(2,4-difluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid?
The InChIKey is NDFWFRRSDCFAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N2O5/c1-15-25(30-27(34)35-16(2)22-12-11-21(28)14-23(22)29)26(36-31-15)20-9-7-19(8-10-20)18-5-3-17(4-6-18)13-24(32)33/h3-12,14,16H,13H2,1-2H3,(H,30,34)(H,32,33).
What are the key properties of 2-[4-[4-[4-[1-(2,4-difluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid?
2-[4-[4-[4-[1-(2,4-difluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid has a molecular weight of 492.48 g/mol, XLogP of 6.53, 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-(2,4-difluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 46238897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).