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

C28H25FN2O5 — CID 46240105

IUPAC2-[4-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid
SMILESCc1noc(-c2ccc(-c3ccc(C(C)C(=O)O)cc3)cc2)c1NC(=O)OC(C)c1ccccc1F
InChIInChI=1S/C28H25FN2O5/c1-16(27(32)33)19-8-10-20(11-9-19)21-12-14-22(15-13-21)26-25(17(2)31-36-26)30-28(34)35-18(3)23-6-4-5-7-24(23)29/h4-16,18H,1-3H3,(H,30,34)(H,32,33)
InChIKeyXTIJUKFPBVYTEE-UHFFFAOYSA-N
MW488.52 g/mol
LogP6.95
Rot. Bonds7

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

2-[4-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid (PubChem CID 46240105) has the molecular formula C28H25FN2O5 and a molecular weight of 488.52 g/mol. Its IUPAC name is 2-[4-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid
PubChem CID46240105
Molecular FormulaC28H25FN2O5
Molecular Weight488.52 g/mol
Exact Mass488.17
IUPAC Name2-[4-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid
SMILESCc1noc(-c2ccc(-c3ccc(C(C)C(=O)O)cc3)cc2)c1NC(=O)OC(C)c1ccccc1F
InChIInChI=1S/C28H25FN2O5/c1-16(27(32)33)19-8-10-20(11-9-19)21-12-14-22(15-13-21)26-25(17(2)31-36-26)30-28(34)35-18(3)23-6-4-5-7-24(23)29/h4-16,18H,1-3H3,(H,30,34)(H,32,33)
InChIKeyXTIJUKFPBVYTEE-UHFFFAOYSA-N
XLogP6.95
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.52
LogP ≤ 56.95
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-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid (CID 46240105) is 2-[4-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid is Cc1noc(-c2ccc(-c3ccc(C(C)C(=O)O)cc3)cc2)c1NC(=O)OC(C)c1ccccc1F.
What is the InChIKey of 2-[4-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid?
The InChIKey is XTIJUKFPBVYTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O5/c1-16(27(32)33)19-8-10-20(11-9-19)21-12-14-22(15-13-21)26-25(17(2)31-36-26)30-28(34)35-18(3)23-6-4-5-7-24(23)29/h4-16,18H,1-3H3,(H,30,34)(H,32,33).
What are the key properties of 2-[4-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid?
2-[4-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid has a molecular weight of 488.52 g/mol, XLogP of 6.95, 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-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 46240105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).