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

C18H12ClNO4 — CID 9394397

IUPAC(4Z)-4-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
SMILESCc1cccc(C2=N/C(=C\c3cc(Cl)c4c(c3)OCO4)C(=O)O2)c1
InChIInChI=1S/C18H12ClNO4/c1-10-3-2-4-12(5-10)17-20-14(18(21)24-17)7-11-6-13(19)16-15(8-11)22-9-23-16/h2-8H,9H2,1H3/b14-7-
InChIKeyDYFRMEAUSHOOID-AUWJEWJLSA-N
MW341.75 g/mol
LogP3.72
Rot. Bonds2

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

(4Z)-4-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one (PubChem CID 9394397) has the molecular formula C18H12ClNO4 and a molecular weight of 341.75 g/mol. Its IUPAC name is (4Z)-4-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
PubChem CID9394397
Molecular FormulaC18H12ClNO4
Molecular Weight341.75 g/mol
Exact Mass341.05
IUPAC Name(4Z)-4-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
SMILESCc1cccc(C2=N/C(=C\c3cc(Cl)c4c(c3)OCO4)C(=O)O2)c1
InChIInChI=1S/C18H12ClNO4/c1-10-3-2-4-12(5-10)17-20-14(18(21)24-17)7-11-6-13(19)16-15(8-11)22-9-23-16/h2-8H,9H2,1H3/b14-7-
InChIKeyDYFRMEAUSHOOID-AUWJEWJLSA-N
XLogP3.72
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.75
LogP ≤ 53.72
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-(3,4-dimethylphenyl)-1,3-oxazol-5-one
CID 9394541
(4Z)-4-[(3-chlorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 2689805
2-(1,3-benzodioxol-5-yl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 4207374
(4Z)-2-(3-methylphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 683749
(4Z)-4-[(2,3-dichlorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 6050333
4-[(4-tert-butylphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 3103920
(4E)-4-[(3-fluorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 2203830
(4Z)-4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 22305587
4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 740091
2-(3-methylphenyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1218979
(4E)-4-[(4-ethylphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 108936191
4-(1,3-benzodioxol-5-ylmethylidene)-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one
CID 4262125

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one (CID 9394397) is (4Z)-4-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one is Cc1cccc(C2=N/C(=C\c3cc(Cl)c4c(c3)OCO4)C(=O)O2)c1.
What is the InChIKey of (4Z)-4-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one?
The InChIKey is DYFRMEAUSHOOID-AUWJEWJLSA-N. The full InChI is InChI=1S/C18H12ClNO4/c1-10-3-2-4-12(5-10)17-20-14(18(21)24-17)7-11-6-13(19)16-15(8-11)22-9-23-16/h2-8H,9H2,1H3/b14-7-.
What are the key properties of (4Z)-4-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one?
(4Z)-4-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 341.75 g/mol, XLogP of 3.72, 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-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 9394397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).