(4Z)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-phenyl-1,3-oxazol-5-one

C17H10ClNO4 — CID 5399512

IUPAC(4Z)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-phenyl-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2)=N/C1=C\c1cc2c(cc1Cl)OCO2
InChIInChI=1S/C17H10ClNO4/c18-12-8-15-14(21-9-22-15)7-11(12)6-13-17(20)23-16(19-13)10-4-2-1-3-5-10/h1-8H,9H2/b13-6-
InChIKeySKFJKNADDRJAML-MLPAPPSSSA-N
MW327.72 g/mol
LogP3.41
Rot. Bonds2

About (4Z)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-phenyl-1,3-oxazol-5-one

(4Z)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-phenyl-1,3-oxazol-5-one (PubChem CID 5399512) has the molecular formula C17H10ClNO4 and a molecular weight of 327.72 g/mol. Its IUPAC name is (4Z)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-phenyl-1,3-oxazol-5-one
PubChem CID5399512
Molecular FormulaC17H10ClNO4
Molecular Weight327.72 g/mol
Exact Mass327.03
IUPAC Name(4Z)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-phenyl-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2)=N/C1=C\c1cc2c(cc1Cl)OCO2
InChIInChI=1S/C17H10ClNO4/c18-12-8-15-14(21-9-22-15)7-11(12)6-13-17(20)23-16(19-13)10-4-2-1-3-5-10/h1-8H,9H2/b13-6-
InChIKeySKFJKNADDRJAML-MLPAPPSSSA-N
XLogP3.41
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.72
LogP ≤ 53.41
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-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 740091
2-(4-bromophenyl)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one
CID 1110841
(4Z)-2-(4-bromo-3-methylphenyl)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one
CID 6156533
(4Z)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 19663158
(4Z)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
CID 19667228
4-[(2,4-dichlorophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 4528052
(4E)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
CID 6963439
4-[(2,3-dichlorophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 3427460
(4E)-4-(1,3,4,6-benzotetraoxocin-8-ylmethylidene)-2-phenyl-1,3-oxazol-5-one
CID 101165416
(4Z)-2-(1,3-benzodioxol-5-yl)-4-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one
CID 2254285
(4Z)-2-(3-chlorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one
CID 6089293
(4E)-4-[(2-chloro-3-pyridinyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 87048179

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-phenyl-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-phenyl-1,3-oxazol-5-one (CID 5399512) is (4Z)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-phenyl-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-phenyl-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-phenyl-1,3-oxazol-5-one is O=C1OC(c2ccccc2)=N/C1=C\c1cc2c(cc1Cl)OCO2.
What is the InChIKey of (4Z)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-phenyl-1,3-oxazol-5-one?
The InChIKey is SKFJKNADDRJAML-MLPAPPSSSA-N. The full InChI is InChI=1S/C17H10ClNO4/c18-12-8-15-14(21-9-22-15)7-11(12)6-13-17(20)23-16(19-13)10-4-2-1-3-5-10/h1-8H,9H2/b13-6-.
What are the key properties of (4Z)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-phenyl-1,3-oxazol-5-one?
(4Z)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-phenyl-1,3-oxazol-5-one has a molecular weight of 327.72 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 5399512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).