(4E)-2-(2-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one

C18H14ClNO4 — CID 806080

IUPAC(4E)-2-(2-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccc(/C=C2/N=C(c3ccccc3Cl)OC2=O)cc1OC
InChIInChI=1S/C18H14ClNO4/c1-22-15-8-7-11(10-16(15)23-2)9-14-18(21)24-17(20-14)12-5-3-4-6-13(12)19/h3-10H,1-2H3/b14-9+
InChIKeyXWPLIYDDPBEIHV-NTEUORMPSA-N
MW343.77 g/mol
LogP3.70
Rot. Bonds4

About (4E)-2-(2-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one

(4E)-2-(2-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 806080) has the molecular formula C18H14ClNO4 and a molecular weight of 343.77 g/mol. Its IUPAC name is (4E)-2-(2-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(2-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID806080
Molecular FormulaC18H14ClNO4
Molecular Weight343.77 g/mol
Exact Mass343.06
IUPAC Name(4E)-2-(2-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccc(/C=C2/N=C(c3ccccc3Cl)OC2=O)cc1OC
InChIInChI=1S/C18H14ClNO4/c1-22-15-8-7-11(10-16(15)23-2)9-14-18(21)24-17(20-14)12-5-3-4-6-13(12)19/h3-10H,1-2H3/b14-9+
InChIKeyXWPLIYDDPBEIHV-NTEUORMPSA-N
XLogP3.70
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 2894733
(4E)-2-(2-chlorophenyl)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6491462
2-[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetonitrile
CID 9312808
[4-[(E)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylbenzoate
CID 2179555
2-(5-chloro-2-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4593940
(4E)-2-(5-chloro-2-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6529771
(4Z)-2-(2-chlorophenyl)-4-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19664189
[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 19664367
(4Z)-2-(2-chlorophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19664085
2-(2-chloro-4,5-difluorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4125813
[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate
CID 19664372
2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2826486

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(2-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(2-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 806080) is (4E)-2-(2-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(2-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(2-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one is COc1ccc(/C=C2/N=C(c3ccccc3Cl)OC2=O)cc1OC.
What is the InChIKey of (4E)-2-(2-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is XWPLIYDDPBEIHV-NTEUORMPSA-N. The full InChI is InChI=1S/C18H14ClNO4/c1-22-15-8-7-11(10-16(15)23-2)9-14-18(21)24-17(20-14)12-5-3-4-6-13(12)19/h3-10H,1-2H3/b14-9+.
What are the key properties of (4E)-2-(2-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
(4E)-2-(2-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 343.77 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(2-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 806080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).