(4S)-4-benzyl-3-[(E)-3-(6-chloro-2-fluoro-3-pyridinyl)prop-2-enoyl]-1,3-oxazolidin-2-one

C18H14ClFN2O3 — CID 126560532

IUPAC(4S)-4-benzyl-3-[(E)-3-(6-chloro-2-fluoro-3-pyridinyl)prop-2-enoyl]-1,3-oxazolidin-2-one
SMILESO=C(/C=C/c1ccc(Cl)nc1F)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C18H14ClFN2O3/c19-15-8-6-13(17(20)21-15)7-9-16(23)22-14(11-25-18(22)24)10-12-4-2-1-3-5-12/h1-9,14H,10-11H2/b9-7+/t14-/m0/s1
InChIKeySQCTVSZQGMXRIU-KGXGESDWSA-N
MW360.77 g/mol
LogP3.48
Rot. Bonds4

About (4S)-4-benzyl-3-[(E)-3-(6-chloro-2-fluoro-3-pyridinyl)prop-2-enoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(E)-3-(6-chloro-2-fluoro-3-pyridinyl)prop-2-enoyl]-1,3-oxazolidin-2-one (PubChem CID 126560532) has the molecular formula C18H14ClFN2O3 and a molecular weight of 360.77 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(E)-3-(6-chloro-2-fluoro-3-pyridinyl)prop-2-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(E)-3-(6-chloro-2-fluoro-3-pyridinyl)prop-2-enoyl]-1,3-oxazolidin-2-one
PubChem CID126560532
Molecular FormulaC18H14ClFN2O3
Molecular Weight360.77 g/mol
Exact Mass360.07
IUPAC Name(4S)-4-benzyl-3-[(E)-3-(6-chloro-2-fluoro-3-pyridinyl)prop-2-enoyl]-1,3-oxazolidin-2-one
SMILESO=C(/C=C/c1ccc(Cl)nc1F)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C18H14ClFN2O3/c19-15-8-6-13(17(20)21-15)7-9-16(23)22-14(11-25-18(22)24)10-12-4-2-1-3-5-12/h1-9,14H,10-11H2/b9-7+/t14-/m0/s1
InChIKeySQCTVSZQGMXRIU-KGXGESDWSA-N
XLogP3.48
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.77
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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
(4S)-4-benzyl-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one
CID 170696045
4-benzyl-3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 22228455
(4S)-4-benzyl-3-[(E)-3-(4-chloro-3-fluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 138666361
4-benzyl-3-[(E)-but-2-enoyl]-1,3-oxazolidin-2-one
CID 6383358
(4S)-4-benzyl-3-(4,4-dimethylpent-2-enoyl)-1,3-oxazolidin-2-one
CID 91131954
(4S)-4-benzyl-3-[(E)-3-(3-methylimidazol-4-yl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 171755865
4-benzyl-3-pent-2-enoyl-1,3-oxazolidin-2-one
CID 72740960
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
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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(E)-3-(6-chloro-2-fluoro-3-pyridinyl)prop-2-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(E)-3-(6-chloro-2-fluoro-3-pyridinyl)prop-2-enoyl]-1,3-oxazolidin-2-one (CID 126560532) is (4S)-4-benzyl-3-[(E)-3-(6-chloro-2-fluoro-3-pyridinyl)prop-2-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(E)-3-(6-chloro-2-fluoro-3-pyridinyl)prop-2-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(E)-3-(6-chloro-2-fluoro-3-pyridinyl)prop-2-enoyl]-1,3-oxazolidin-2-one is O=C(/C=C/c1ccc(Cl)nc1F)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[(E)-3-(6-chloro-2-fluoro-3-pyridinyl)prop-2-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is SQCTVSZQGMXRIU-KGXGESDWSA-N. The full InChI is InChI=1S/C18H14ClFN2O3/c19-15-8-6-13(17(20)21-15)7-9-16(23)22-14(11-25-18(22)24)10-12-4-2-1-3-5-12/h1-9,14H,10-11H2/b9-7+/t14-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(E)-3-(6-chloro-2-fluoro-3-pyridinyl)prop-2-enoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(E)-3-(6-chloro-2-fluoro-3-pyridinyl)prop-2-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 360.77 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(E)-3-(6-chloro-2-fluoro-3-pyridinyl)prop-2-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 126560532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).