(2S)-3-[3-[5-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-ethoxypropanoic acid

C20H20ClNO4 — CID 25113998

IUPAC(2S)-3-[3-[5-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1cccc(C2=NOC(c3ccccc3Cl)C2)c1)C(=O)O
InChIInChI=1S/C20H20ClNO4/c1-2-25-19(20(23)24)11-13-6-5-7-14(10-13)17-12-18(26-22-17)15-8-3-4-9-16(15)21/h3-10,18-19H,2,11-12H2,1H3,(H,23,24)/t18?,19-/m0/s1
InChIKeyFIIRGPHOLQIGMP-GGYWPGCISA-N
MW373.84 g/mol
LogP4.24
Rot. Bonds7

About (2S)-3-[3-[5-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-ethoxypropanoic acid

(2S)-3-[3-[5-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-ethoxypropanoic acid (PubChem CID 25113998) has the molecular formula C20H20ClNO4 and a molecular weight of 373.84 g/mol. Its IUPAC name is (2S)-3-[3-[5-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-[5-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-ethoxypropanoic acid
PubChem CID25113998
Molecular FormulaC20H20ClNO4
Molecular Weight373.84 g/mol
Exact Mass373.11
IUPAC Name(2S)-3-[3-[5-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1cccc(C2=NOC(c3ccccc3Cl)C2)c1)C(=O)O
InChIInChI=1S/C20H20ClNO4/c1-2-25-19(20(23)24)11-13-6-5-7-14(10-13)17-12-18(26-22-17)15-8-3-4-9-16(15)21/h3-10,18-19H,2,11-12H2,1H3,(H,23,24)/t18?,19-/m0/s1
InChIKeyFIIRGPHOLQIGMP-GGYWPGCISA-N
XLogP4.24
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-[5-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of (2S)-3-[3-[5-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-ethoxypropanoic acid (CID 25113998) is (2S)-3-[3-[5-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for (2S)-3-[3-[5-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for (2S)-3-[3-[5-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-ethoxypropanoic acid is CCO[C@@H](Cc1cccc(C2=NOC(c3ccccc3Cl)C2)c1)C(=O)O.
What is the InChIKey of (2S)-3-[3-[5-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-ethoxypropanoic acid?
The InChIKey is FIIRGPHOLQIGMP-GGYWPGCISA-N. The full InChI is InChI=1S/C20H20ClNO4/c1-2-25-19(20(23)24)11-13-6-5-7-14(10-13)17-12-18(26-22-17)15-8-3-4-9-16(15)21/h3-10,18-19H,2,11-12H2,1H3,(H,23,24)/t18?,19-/m0/s1.
What are the key properties of (2S)-3-[3-[5-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-ethoxypropanoic acid?
(2S)-3-[3-[5-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-ethoxypropanoic acid has a molecular weight of 373.84 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-[5-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 25113998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).