2-[4-[4-[4-(N-ethoxycarbonyl-2,4-difluoroanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid

C27H22F2N2O5 — CID 66963464

IUPAC2-[4-[4-[4-(N-ethoxycarbonyl-2,4-difluoroanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid
SMILESCCOC(=O)N(c1ccc(F)cc1F)c1c(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)noc1C
InChIInChI=1S/C27H22F2N2O5/c1-3-35-27(34)31(23-13-12-21(28)15-22(23)29)26-16(2)36-30-25(26)20-10-8-19(9-11-20)18-6-4-17(5-7-18)14-24(32)33/h4-13,15H,3,14H2,1-2H3,(H,32,33)
InChIKeyQCZMWDPAXNLJRU-UHFFFAOYSA-N
MW492.48 g/mol
LogP6.52
Rot. Bonds7

About 2-[4-[4-[4-(N-ethoxycarbonyl-2,4-difluoroanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid

2-[4-[4-[4-(N-ethoxycarbonyl-2,4-difluoroanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid (PubChem CID 66963464) has the molecular formula C27H22F2N2O5 and a molecular weight of 492.48 g/mol. Its IUPAC name is 2-[4-[4-[4-(N-ethoxycarbonyl-2,4-difluoroanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[4-(N-ethoxycarbonyl-2,4-difluoroanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid
PubChem CID66963464
Molecular FormulaC27H22F2N2O5
Molecular Weight492.48 g/mol
Exact Mass492.15
IUPAC Name2-[4-[4-[4-(N-ethoxycarbonyl-2,4-difluoroanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid
SMILESCCOC(=O)N(c1ccc(F)cc1F)c1c(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)noc1C
InChIInChI=1S/C27H22F2N2O5/c1-3-35-27(34)31(23-13-12-21(28)15-22(23)29)26-16(2)36-30-25(26)20-10-8-19(9-11-20)18-6-4-17(5-7-18)14-24(32)33/h4-13,15H,3,14H2,1-2H3,(H,32,33)
InChIKeyQCZMWDPAXNLJRU-UHFFFAOYSA-N
XLogP6.52
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.48
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(N-ethoxycarbonyl-2,4-difluoroanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-[4-(N-ethoxycarbonyl-2,4-difluoroanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid (CID 66963464) is 2-[4-[4-[4-(N-ethoxycarbonyl-2,4-difluoroanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[4-(N-ethoxycarbonyl-2,4-difluoroanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[4-(N-ethoxycarbonyl-2,4-difluoroanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid is CCOC(=O)N(c1ccc(F)cc1F)c1c(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)noc1C.
What is the InChIKey of 2-[4-[4-[4-(N-ethoxycarbonyl-2,4-difluoroanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid?
The InChIKey is QCZMWDPAXNLJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N2O5/c1-3-35-27(34)31(23-13-12-21(28)15-22(23)29)26-16(2)36-30-25(26)20-10-8-19(9-11-20)18-6-4-17(5-7-18)14-24(32)33/h4-13,15H,3,14H2,1-2H3,(H,32,33).
What are the key properties of 2-[4-[4-[4-(N-ethoxycarbonyl-2,4-difluoroanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid?
2-[4-[4-[4-(N-ethoxycarbonyl-2,4-difluoroanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid has a molecular weight of 492.48 g/mol, XLogP of 6.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(N-ethoxycarbonyl-2,4-difluoroanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 66963464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).