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

C27H23FN2O5 — CID 67368159

IUPAC2-[4-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
SMILESCc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)OCCc1ccccc1F
InChIInChI=1S/C27H23FN2O5/c1-17-25(29-27(33)34-15-14-21-4-2-3-5-23(21)28)26(35-30-17)22-12-10-20(11-13-22)19-8-6-18(7-9-19)16-24(31)32/h2-13H,14-16H2,1H3,(H,29,33)(H,31,32)
InChIKeyJFWVPDIQDZJUHI-UHFFFAOYSA-N
MW474.49 g/mol
LogP5.87
Rot. Bonds8

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

2-[4-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid (PubChem CID 67368159) has the molecular formula C27H23FN2O5 and a molecular weight of 474.49 g/mol. Its IUPAC name is 2-[4-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
PubChem CID67368159
Molecular FormulaC27H23FN2O5
Molecular Weight474.49 g/mol
Exact Mass474.16
IUPAC Name2-[4-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
SMILESCc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)OCCc1ccccc1F
InChIInChI=1S/C27H23FN2O5/c1-17-25(29-27(33)34-15-14-21-4-2-3-5-23(21)28)26(35-30-17)22-12-10-20(11-13-22)19-8-6-18(7-9-19)16-24(31)32/h2-13H,14-16H2,1H3,(H,29,33)(H,31,32)
InChIKeyJFWVPDIQDZJUHI-UHFFFAOYSA-N
XLogP5.87
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.49
LogP ≤ 55.87
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-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid (CID 67368159) is 2-[4-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid is Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)OCCc1ccccc1F.
What is the InChIKey of 2-[4-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid?
The InChIKey is JFWVPDIQDZJUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O5/c1-17-25(29-27(33)34-15-14-21-4-2-3-5-23(21)28)26(35-30-17)22-12-10-20(11-13-22)19-8-6-18(7-9-19)16-24(31)32/h2-13H,14-16H2,1H3,(H,29,33)(H,31,32).
What are the key properties of 2-[4-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid?
2-[4-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid has a molecular weight of 474.49 g/mol, XLogP of 5.87, 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-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 67368159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).