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

C27H23FN2O5 — CID 66963469

IUPAC2-[4-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid
SMILESCCOC(=O)N(c1ccccc1F)c1c(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)noc1C
InChIInChI=1S/C27H23FN2O5/c1-3-34-27(33)30(23-7-5-4-6-22(23)28)26-17(2)35-29-25(26)21-14-12-20(13-15-21)19-10-8-18(9-11-19)16-24(31)32/h4-15H,3,16H2,1-2H3,(H,31,32)
InChIKeyDUXQYKFUWWEEAR-UHFFFAOYSA-N
MW474.49 g/mol
LogP6.38
Rot. Bonds7

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

2-[4-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid (PubChem CID 66963469) has the molecular formula C27H23FN2O5 and a molecular weight of 474.49 g/mol. Its IUPAC name is 2-[4-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid
PubChem CID66963469
Molecular FormulaC27H23FN2O5
Molecular Weight474.49 g/mol
Exact Mass474.16
IUPAC Name2-[4-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid
SMILESCCOC(=O)N(c1ccccc1F)c1c(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)noc1C
InChIInChI=1S/C27H23FN2O5/c1-3-34-27(33)30(23-7-5-4-6-22(23)28)26-17(2)35-29-25(26)21-14-12-20(13-15-21)19-10-8-18(9-11-19)16-24(31)32/h4-15H,3,16H2,1-2H3,(H,31,32)
InChIKeyDUXQYKFUWWEEAR-UHFFFAOYSA-N
XLogP6.38
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.49
LogP ≤ 56.38
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-fluoroanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid (CID 66963469) is 2-[4-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid is CCOC(=O)N(c1ccccc1F)c1c(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)noc1C.
What is the InChIKey of 2-[4-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid?
The InChIKey is DUXQYKFUWWEEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O5/c1-3-34-27(33)30(23-7-5-4-6-22(23)28)26-17(2)35-29-25(26)21-14-12-20(13-15-21)19-10-8-18(9-11-19)16-24(31)32/h4-15H,3,16H2,1-2H3,(H,31,32).
What are the key properties of 2-[4-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid?
2-[4-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid has a molecular weight of 474.49 g/mol, XLogP of 6.38, 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-fluoroanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 66963469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).