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

C28H25FN2O6 — CID 46238898

IUPAC2-[4-[4-[4-[1-(2-fluoro-4-methoxyphenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
SMILESCOc1ccc(C(C)OC(=O)Nc2c(C)noc2-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c(F)c1
InChIInChI=1S/C28H25FN2O6/c1-16-26(30-28(34)36-17(2)23-13-12-22(35-3)15-24(23)29)27(37-31-16)21-10-8-20(9-11-21)19-6-4-18(5-7-19)14-25(32)33/h4-13,15,17H,14H2,1-3H3,(H,30,34)(H,32,33)
InChIKeyABYFFZXGUWCMOB-UHFFFAOYSA-N
MW504.51 g/mol
LogP6.40
Rot. Bonds8

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

2-[4-[4-[4-[1-(2-fluoro-4-methoxyphenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid (PubChem CID 46238898) has the molecular formula C28H25FN2O6 and a molecular weight of 504.51 g/mol. Its IUPAC name is 2-[4-[4-[4-[1-(2-fluoro-4-methoxyphenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[4-[1-(2-fluoro-4-methoxyphenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
PubChem CID46238898
Molecular FormulaC28H25FN2O6
Molecular Weight504.51 g/mol
Exact Mass504.17
IUPAC Name2-[4-[4-[4-[1-(2-fluoro-4-methoxyphenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
SMILESCOc1ccc(C(C)OC(=O)Nc2c(C)noc2-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c(F)c1
InChIInChI=1S/C28H25FN2O6/c1-16-26(30-28(34)36-17(2)23-13-12-22(35-3)15-24(23)29)27(37-31-16)21-10-8-20(9-11-21)19-6-4-18(5-7-19)14-25(32)33/h4-13,15,17H,14H2,1-3H3,(H,30,34)(H,32,33)
InChIKeyABYFFZXGUWCMOB-UHFFFAOYSA-N
XLogP6.40
TPSA110.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.51
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[1-(2-fluoro-4-methoxyphenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-[4-[1-(2-fluoro-4-methoxyphenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid (CID 46238898) is 2-[4-[4-[4-[1-(2-fluoro-4-methoxyphenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[4-[1-(2-fluoro-4-methoxyphenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[4-[1-(2-fluoro-4-methoxyphenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid is COc1ccc(C(C)OC(=O)Nc2c(C)noc2-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c(F)c1.
What is the InChIKey of 2-[4-[4-[4-[1-(2-fluoro-4-methoxyphenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid?
The InChIKey is ABYFFZXGUWCMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O6/c1-16-26(30-28(34)36-17(2)23-13-12-22(35-3)15-24(23)29)27(37-31-16)21-10-8-20(9-11-21)19-6-4-18(5-7-19)14-25(32)33/h4-13,15,17H,14H2,1-3H3,(H,30,34)(H,32,33).
What are the key properties of 2-[4-[4-[4-[1-(2-fluoro-4-methoxyphenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid?
2-[4-[4-[4-[1-(2-fluoro-4-methoxyphenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid has a molecular weight of 504.51 g/mol, XLogP of 6.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[1-(2-fluoro-4-methoxyphenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 46238898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).