(4S)-3-[(E)-3-(2-chloroquinolin-4-yl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one

C21H15ClN2O3 — CID 170696049

IUPAC(4S)-3-[(E)-3-(2-chloroquinolin-4-yl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESO=C(/C=C/c1cc(Cl)nc2ccccc12)N1C(=O)OC[C@@H]1c1ccccc1
InChIInChI=1S/C21H15ClN2O3/c22-19-12-15(16-8-4-5-9-17(16)23-19)10-11-20(25)24-18(13-27-21(24)26)14-6-2-1-3-7-14/h1-12,18H,13H2/b11-10+/t18-/m1/s1
InChIKeyVPOJAOHLENLTGF-DOJUMQAQSA-N
MW378.82 g/mol
LogP4.62
Rot. Bonds3

About (4S)-3-[(E)-3-(2-chloroquinolin-4-yl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one

(4S)-3-[(E)-3-(2-chloroquinolin-4-yl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 170696049) has the molecular formula C21H15ClN2O3 and a molecular weight of 378.82 g/mol. Its IUPAC name is (4S)-3-[(E)-3-(2-chloroquinolin-4-yl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(E)-3-(2-chloroquinolin-4-yl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID170696049
Molecular FormulaC21H15ClN2O3
Molecular Weight378.82 g/mol
Exact Mass378.08
IUPAC Name(4S)-3-[(E)-3-(2-chloroquinolin-4-yl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESO=C(/C=C/c1cc(Cl)nc2ccccc12)N1C(=O)OC[C@@H]1c1ccccc1
InChIInChI=1S/C21H15ClN2O3/c22-19-12-15(16-8-4-5-9-17(16)23-19)10-11-20(25)24-18(13-27-21(24)26)14-6-2-1-3-7-14/h1-12,18H,13H2/b11-10+/t18-/m1/s1
InChIKeyVPOJAOHLENLTGF-DOJUMQAQSA-N
XLogP4.62
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.82
LogP ≤ 54.62
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

(4S)-3-[(E)-3-naphthalen-1-ylprop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 170696027
3-[(E)-3-(1-benzylindol-3-yl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 6116601
3-[(E)-3-(2-phenoxyphenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 175348980
(4R)-3-[(E)-3-(3-iodophenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 167227898
3-[(E)-3-cyclopropylprop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 22912437
(4R)-3-[(E)-3-cyclopropylprop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 10848742
3-[3-(4-fluorophenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 72797044
3-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one;ethane
CID 144871050
(4S)-3-[(E)-3-(3-amino-4-iodophenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 12002759
3-[(E)-3-[3-amino-2-methyl-4-(methylamino)phenyl]prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 166853189
(4R)-4-phenyl-3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one
CID 68991695
3-[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 6293644

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(E)-3-(2-chloroquinolin-4-yl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(E)-3-(2-chloroquinolin-4-yl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one (CID 170696049) is (4S)-3-[(E)-3-(2-chloroquinolin-4-yl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(E)-3-(2-chloroquinolin-4-yl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(E)-3-(2-chloroquinolin-4-yl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one is O=C(/C=C/c1cc(Cl)nc2ccccc12)N1C(=O)OC[C@@H]1c1ccccc1.
What is the InChIKey of (4S)-3-[(E)-3-(2-chloroquinolin-4-yl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is VPOJAOHLENLTGF-DOJUMQAQSA-N. The full InChI is InChI=1S/C21H15ClN2O3/c22-19-12-15(16-8-4-5-9-17(16)23-19)10-11-20(25)24-18(13-27-21(24)26)14-6-2-1-3-7-14/h1-12,18H,13H2/b11-10+/t18-/m1/s1.
What are the key properties of (4S)-3-[(E)-3-(2-chloroquinolin-4-yl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
(4S)-3-[(E)-3-(2-chloroquinolin-4-yl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 378.82 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(E)-3-(2-chloroquinolin-4-yl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 170696049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).