(4E)-2-(2-chlorophenyl)-4-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1,3-oxazol-5-one

C19H14ClNO3 — CID 709616

IUPAC(4E)-2-(2-chlorophenyl)-4-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1,3-oxazol-5-one
SMILESC[C@H]1Cc2cc(/C=C3/N=C(c4ccccc4Cl)OC3=O)ccc2O1
InChIInChI=1S/C19H14ClNO3/c1-11-8-13-9-12(6-7-17(13)23-11)10-16-19(22)24-18(21-16)14-4-2-3-5-15(14)20/h2-7,9-11H,8H2,1H3/b16-10+/t11-/m0/s1
InChIKeyCUZIQNWIIUGDED-YAFRSCOQSA-N
MW339.78 g/mol
LogP4.01
Rot. Bonds2

About (4E)-2-(2-chlorophenyl)-4-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1,3-oxazol-5-one

(4E)-2-(2-chlorophenyl)-4-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1,3-oxazol-5-one (PubChem CID 709616) has the molecular formula C19H14ClNO3 and a molecular weight of 339.78 g/mol. Its IUPAC name is (4E)-2-(2-chlorophenyl)-4-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(2-chlorophenyl)-4-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1,3-oxazol-5-one
PubChem CID709616
Molecular FormulaC19H14ClNO3
Molecular Weight339.78 g/mol
Exact Mass339.07
IUPAC Name(4E)-2-(2-chlorophenyl)-4-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1,3-oxazol-5-one
SMILESC[C@H]1Cc2cc(/C=C3/N=C(c4ccccc4Cl)OC3=O)ccc2O1
InChIInChI=1S/C19H14ClNO3/c1-11-8-13-9-12(6-7-17(13)23-11)10-16-19(22)24-18(21-16)14-4-2-3-5-15(14)20/h2-7,9-11H,8H2,1H3/b16-10+/t11-/m0/s1
InChIKeyCUZIQNWIIUGDED-YAFRSCOQSA-N
XLogP4.01
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-2-(2-chlorophenyl)-4-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1,3-oxazol-5-one
CID 5293296
(4E)-2-(3-fluorophenyl)-4-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1,3-oxazol-5-one
CID 6003221
2-(2-chlorophenyl)-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one
CID 5022586
(4E)-2-(2-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 806080
4-(anthracen-9-ylmethylidene)-2-(2-chlorophenyl)-1,3-oxazol-5-one
CID 3538357
2-(2-chlorophenyl)-4-[(4-iodophenyl)methylidene]-1,3-oxazol-5-one
CID 1270629
2-(2-chlorophenyl)-4-[(4-ethylphenyl)methylidene]-1,3-oxazol-5-one
CID 3876449
(4E)-2-(2-chlorophenyl)-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 34852441
[4-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 3089569
4-[(3,4-dichlorophenyl)methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one
CID 2826184
(4Z)-4-[(3-butan-2-yloxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one
CID 21216679
(4Z)-2-(2-chlorophenyl)-4-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19664295

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(2-chlorophenyl)-4-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(2-chlorophenyl)-4-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1,3-oxazol-5-one (CID 709616) is (4E)-2-(2-chlorophenyl)-4-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(2-chlorophenyl)-4-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(2-chlorophenyl)-4-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1,3-oxazol-5-one is C[C@H]1Cc2cc(/C=C3/N=C(c4ccccc4Cl)OC3=O)ccc2O1.
What is the InChIKey of (4E)-2-(2-chlorophenyl)-4-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1,3-oxazol-5-one?
The InChIKey is CUZIQNWIIUGDED-YAFRSCOQSA-N. The full InChI is InChI=1S/C19H14ClNO3/c1-11-8-13-9-12(6-7-17(13)23-11)10-16-19(22)24-18(21-16)14-4-2-3-5-15(14)20/h2-7,9-11H,8H2,1H3/b16-10+/t11-/m0/s1.
What are the key properties of (4E)-2-(2-chlorophenyl)-4-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1,3-oxazol-5-one?
(4E)-2-(2-chlorophenyl)-4-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1,3-oxazol-5-one has a molecular weight of 339.78 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(2-chlorophenyl)-4-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 709616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).