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

C27H22ClFN2O5 — CID 66963815

IUPAC2-[5-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]-2-fluorophenyl]acetic acid
SMILESCCOC(=O)N(c1ccccc1Cl)c1c(-c2cccc(-c3ccc(F)c(CC(=O)O)c3)c2)noc1C
InChIInChI=1S/C27H22ClFN2O5/c1-3-35-27(34)31(23-10-5-4-9-21(23)28)26-16(2)36-30-25(26)19-8-6-7-17(13-19)18-11-12-22(29)20(14-18)15-24(32)33/h4-14H,3,15H2,1-2H3,(H,32,33)
InChIKeyGLLJOAIIQQVRBP-UHFFFAOYSA-N
MW508.93 g/mol
LogP7.03
Rot. Bonds7

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

2-[5-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]-2-fluorophenyl]acetic acid (PubChem CID 66963815) has the molecular formula C27H22ClFN2O5 and a molecular weight of 508.93 g/mol. Its IUPAC name is 2-[5-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]-2-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[5-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]-2-fluorophenyl]acetic acid
PubChem CID66963815
Molecular FormulaC27H22ClFN2O5
Molecular Weight508.93 g/mol
Exact Mass508.12
IUPAC Name2-[5-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]-2-fluorophenyl]acetic acid
SMILESCCOC(=O)N(c1ccccc1Cl)c1c(-c2cccc(-c3ccc(F)c(CC(=O)O)c3)c2)noc1C
InChIInChI=1S/C27H22ClFN2O5/c1-3-35-27(34)31(23-10-5-4-9-21(23)28)26-16(2)36-30-25(26)19-8-6-7-17(13-19)18-11-12-22(29)20(14-18)15-24(32)33/h4-14H,3,15H2,1-2H3,(H,32,33)
InChIKeyGLLJOAIIQQVRBP-UHFFFAOYSA-N
XLogP7.03
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.93
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]-2-fluorophenyl]acetic acid?
The IUPAC name of 2-[5-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]-2-fluorophenyl]acetic acid (CID 66963815) is 2-[5-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]-2-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[5-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]-2-fluorophenyl]acetic acid?
The canonical SMILES for 2-[5-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]-2-fluorophenyl]acetic acid is CCOC(=O)N(c1ccccc1Cl)c1c(-c2cccc(-c3ccc(F)c(CC(=O)O)c3)c2)noc1C.
What is the InChIKey of 2-[5-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]-2-fluorophenyl]acetic acid?
The InChIKey is GLLJOAIIQQVRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN2O5/c1-3-35-27(34)31(23-10-5-4-9-21(23)28)26-16(2)36-30-25(26)19-8-6-7-17(13-19)18-11-12-22(29)20(14-18)15-24(32)33/h4-14H,3,15H2,1-2H3,(H,32,33).
What are the key properties of 2-[5-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]-2-fluorophenyl]acetic acid?
2-[5-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]-2-fluorophenyl]acetic acid has a molecular weight of 508.93 g/mol, XLogP of 7.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]-2-fluorophenyl]acetic acid is sourced from PubChem (CID 66963815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).