(4Z)-4-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one

C19H14ClNO4 — CID 9394541

IUPAC(4Z)-4-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one
SMILESCc1ccc(C2=N/C(=C\c3cc(Cl)c4c(c3)OCO4)C(=O)O2)cc1C
InChIInChI=1S/C19H14ClNO4/c1-10-3-4-13(5-11(10)2)18-21-15(19(22)25-18)7-12-6-14(20)17-16(8-12)23-9-24-17/h3-8H,9H2,1-2H3/b15-7-
InChIKeyHJZGNNGDXUBCGT-CHHVJCJISA-N
MW355.78 g/mol
LogP4.03
Rot. Bonds2

About (4Z)-4-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one

(4Z)-4-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one (PubChem CID 9394541) has the molecular formula C19H14ClNO4 and a molecular weight of 355.78 g/mol. Its IUPAC name is (4Z)-4-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one
PubChem CID9394541
Molecular FormulaC19H14ClNO4
Molecular Weight355.78 g/mol
Exact Mass355.06
IUPAC Name(4Z)-4-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one
SMILESCc1ccc(C2=N/C(=C\c3cc(Cl)c4c(c3)OCO4)C(=O)O2)cc1C
InChIInChI=1S/C19H14ClNO4/c1-10-3-4-13(5-11(10)2)18-21-15(19(22)25-18)7-12-6-14(20)17-16(8-12)23-9-24-17/h3-8H,9H2,1-2H3/b15-7-
InChIKeyHJZGNNGDXUBCGT-CHHVJCJISA-N
XLogP4.03
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.78
LogP ≤ 54.03
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

(4Z)-4-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 9394397
4-(1,3-benzodioxol-5-ylmethylidene)-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one
CID 4262125
(4Z)-2-(3,4-dimethylphenyl)-4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-1,3-oxazol-5-one
CID 26497307
(4Z)-2-(1,3-benzodioxol-5-yl)-4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-1,3-oxazol-5-one
CID 17493413
2-(1,3-benzodioxol-5-yl)-4-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-1,3-oxazol-5-one
CID 73394467
(4Z)-2-(4-bromo-3-methylphenyl)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one
CID 6156533
(4Z)-4-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one
CID 7963889
(4Z)-2-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 740133
(4Z)-4-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 9312650
(4Z)-2-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one
CID 7779189
4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 740091
(4Z)-2-(3,4-dimethylphenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 5399623

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one (CID 9394541) is (4Z)-4-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one is Cc1ccc(C2=N/C(=C\c3cc(Cl)c4c(c3)OCO4)C(=O)O2)cc1C.
What is the InChIKey of (4Z)-4-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one?
The InChIKey is HJZGNNGDXUBCGT-CHHVJCJISA-N. The full InChI is InChI=1S/C19H14ClNO4/c1-10-3-4-13(5-11(10)2)18-21-15(19(22)25-18)7-12-6-14(20)17-16(8-12)23-9-24-17/h3-8H,9H2,1-2H3/b15-7-.
What are the key properties of (4Z)-4-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one?
(4Z)-4-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one has a molecular weight of 355.78 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 9394541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).