(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-cyclohexyl-1,3-oxazol-5-one

C17H17NO4 — CID 6952318

IUPAC(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-cyclohexyl-1,3-oxazol-5-one
SMILESO=C1OC(C2CCCCC2)=N/C1=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C17H17NO4/c19-17-13(18-16(22-17)12-4-2-1-3-5-12)8-11-6-7-14-15(9-11)21-10-20-14/h6-9,12H,1-5,10H2/b13-8-
InChIKeySPBOXACUMWSUSV-JYRVWZFOSA-N
MW299.33 g/mol
LogP3.29
Rot. Bonds2

About (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-cyclohexyl-1,3-oxazol-5-one

(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-cyclohexyl-1,3-oxazol-5-one (PubChem CID 6952318) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-cyclohexyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-cyclohexyl-1,3-oxazol-5-one
PubChem CID6952318
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-cyclohexyl-1,3-oxazol-5-one
SMILESO=C1OC(C2CCCCC2)=N/C1=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C17H17NO4/c19-17-13(18-16(22-17)12-4-2-1-3-5-12)8-11-6-7-14-15(9-11)21-10-20-14/h6-9,12H,1-5,10H2/b13-8-
InChIKeySPBOXACUMWSUSV-JYRVWZFOSA-N
XLogP3.29
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.29
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-((3-(Acetyloxy)-4-methoxyphenyl)methylene)-2-methyl-5(4H)-oxazolone
CID 5363971
Acetic acid 2-methoxy-4-(5-oxo-2-phenyl-oxazol-4-ylidenemethyl)-phenyl ester
CID 695240
(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one
CID 5394887
2-Phenyl-4-piperonylidene-2-oxazolin-5-one
CID 1549879
4-(4-Benzyloxy-3-methoxy-benzylidene)-2-phenyl-4H-oxazol-5-one
CID 1520953
(4E)-2-Cyclohexyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-4,5-dihydro-1,3-oxazol-5-one
CID 5953249
(4Z)-4-[(3,4-Dimethoxyphenyl)methylidene]-2-(4-propylcyclohexyl)-4,5-dihydro-1,3-oxazol-5-one
CID 6056621
benzyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate
CID 155539363
(4Z)-2-cyclohexyl-4-[(2,3-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6952315
4-(3,4-Dimethoxybenzylidene)-2-phenyl-1,3-oxazol-5(4h)-one
CID 679779
(4Z)-4-(3,4-Dimethoxybenzylidene)-2-phenyl-1,3-oxazol-5(4H)-one
CID 679780
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-phenyl-1,3-oxazol-5-one
CID 1549880

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-cyclohexyl-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-cyclohexyl-1,3-oxazol-5-one (CID 6952318) is (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-cyclohexyl-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-cyclohexyl-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-cyclohexyl-1,3-oxazol-5-one is O=C1OC(C2CCCCC2)=N/C1=C\c1ccc2c(c1)OCO2.
What is the InChIKey of (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-cyclohexyl-1,3-oxazol-5-one?
The InChIKey is SPBOXACUMWSUSV-JYRVWZFOSA-N. The full InChI is InChI=1S/C17H17NO4/c19-17-13(18-16(22-17)12-4-2-1-3-5-12)8-11-6-7-14-15(9-11)21-10-20-14/h6-9,12H,1-5,10H2/b13-8-.
What are the key properties of (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-cyclohexyl-1,3-oxazol-5-one?
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-cyclohexyl-1,3-oxazol-5-one has a molecular weight of 299.33 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-cyclohexyl-1,3-oxazol-5-one is sourced from PubChem (CID 6952318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).