(4S)-4-benzyl-3-[(E)-3-(4-chloro-3-fluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one

C19H15ClFNO3 — CID 138666361

IUPAC(4S)-4-benzyl-3-[(E)-3-(4-chloro-3-fluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
SMILESO=C(/C=C/c1ccc(Cl)c(F)c1)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C19H15ClFNO3/c20-16-8-6-14(11-17(16)21)7-9-18(23)22-15(12-25-19(22)24)10-13-4-2-1-3-5-13/h1-9,11,15H,10,12H2/b9-7+/t15-/m0/s1
InChIKeyPDYHMFHYEKSTAY-HEWZJLJBSA-N
MW359.78 g/mol
LogP4.08
Rot. Bonds4

About (4S)-4-benzyl-3-[(E)-3-(4-chloro-3-fluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(E)-3-(4-chloro-3-fluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one (PubChem CID 138666361) has the molecular formula C19H15ClFNO3 and a molecular weight of 359.78 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(E)-3-(4-chloro-3-fluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(E)-3-(4-chloro-3-fluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
PubChem CID138666361
Molecular FormulaC19H15ClFNO3
Molecular Weight359.78 g/mol
Exact Mass359.07
IUPAC Name(4S)-4-benzyl-3-[(E)-3-(4-chloro-3-fluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
SMILESO=C(/C=C/c1ccc(Cl)c(F)c1)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C19H15ClFNO3/c20-16-8-6-14(11-17(16)21)7-9-18(23)22-15(12-25-19(22)24)10-13-4-2-1-3-5-13/h1-9,11,15H,10,12H2/b9-7+/t15-/m0/s1
InChIKeyPDYHMFHYEKSTAY-HEWZJLJBSA-N
XLogP4.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.78
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-benzyl-3-[3-(3,4-dichlorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 68873147
4-benzyl-3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 22228455
(4R)-4-benzyl-3-[2-(4-chloro-3-fluorophenyl)acetyl]-1,3-oxazolidin-2-one
CID 59580359
4-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]benzonitrile
CID 67211799
3-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]benzonitrile
CID 68917235
(4S)-4-benzyl-3-[3-(3-nitrophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 91059689
(4S)-4-benzyl-3-[(E)-3-(6-chloro-2-fluoro-3-pyridinyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 126560532
4-benzyl-3-[(E)-but-2-enoyl]-1,3-oxazolidin-2-one
CID 6383358
4-benzyl-3-(2-phenylacetyl)-1,3-oxazolidin-2-one
CID 15597771
(4S)-4-benzyl-3-(2-phenylacetyl)-1,3-oxazolidin-2-one
CID 11130206
(4S)-4-benzyl-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one
CID 170696045
4-benzyl-3-pent-2-enoyl-1,3-oxazolidin-2-one
CID 72740960

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(E)-3-(4-chloro-3-fluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(E)-3-(4-chloro-3-fluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one (CID 138666361) is (4S)-4-benzyl-3-[(E)-3-(4-chloro-3-fluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(E)-3-(4-chloro-3-fluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(E)-3-(4-chloro-3-fluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one is O=C(/C=C/c1ccc(Cl)c(F)c1)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[(E)-3-(4-chloro-3-fluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is PDYHMFHYEKSTAY-HEWZJLJBSA-N. The full InChI is InChI=1S/C19H15ClFNO3/c20-16-8-6-14(11-17(16)21)7-9-18(23)22-15(12-25-19(22)24)10-13-4-2-1-3-5-13/h1-9,11,15H,10,12H2/b9-7+/t15-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(E)-3-(4-chloro-3-fluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(E)-3-(4-chloro-3-fluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 359.78 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(E)-3-(4-chloro-3-fluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 138666361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).