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

C18H13NO4 — CID 4207374

IUPAC2-(1,3-benzodioxol-5-yl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
SMILESCc1cccc(C=C2N=C(c3ccc4c(c3)OCO4)OC2=O)c1
InChIInChI=1S/C18H13NO4/c1-11-3-2-4-12(7-11)8-14-18(20)23-17(19-14)13-5-6-15-16(9-13)22-10-21-15/h2-9H,10H2,1H3
InChIKeyNUFPTZKJLOUZSL-UHFFFAOYSA-N
MW307.31 g/mol
LogP3.07
Rot. Bonds2

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

2-(1,3-benzodioxol-5-yl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 4207374) has the molecular formula C18H13NO4 and a molecular weight of 307.31 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID4207374
Molecular FormulaC18H13NO4
Molecular Weight307.31 g/mol
Exact Mass307.08
IUPAC Name2-(1,3-benzodioxol-5-yl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
SMILESCc1cccc(C=C2N=C(c3ccc4c(c3)OCO4)OC2=O)c1
InChIInChI=1S/C18H13NO4/c1-11-3-2-4-12(7-11)8-14-18(20)23-17(19-14)13-5-6-15-16(9-13)22-10-21-15/h2-9H,10H2,1H3
InChIKeyNUFPTZKJLOUZSL-UHFFFAOYSA-N
XLogP3.07
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.07
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

2-(1,3-benzodioxol-5-yl)-4-[(3-bromophenyl)methylidene]-1,3-oxazol-5-one
CID 590818
(4Z)-2-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one
CID 7779189
4-(1,3-benzodioxol-5-ylmethylidene)-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one
CID 4262125
(4E)-2-(1,3-benzodioxol-5-yl)-4-[(4-tert-butylphenyl)methylidene]-1,3-oxazol-5-one
CID 6087765
(4E)-2-(1,3-benzodioxol-5-yl)-4-(naphthalen-2-ylmethylidene)-1,3-oxazol-5-one
CID 754025
(4Z)-2-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 740133
(4E)-2-(1,3-benzodioxol-5-yl)-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 691346
2-(1,3-benzodioxol-5-yl)-4-[(4-ethylphenyl)methylidene]-1,3-oxazol-5-one
CID 4810515
(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(3-iodophenyl)-1,3-oxazol-5-one
CID 20831569
(4Z)-2-(3-iodophenyl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 1270634
(4E)-2-(3-iodophenyl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 1270633
(4Z)-2-(3-methylphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 683749

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one (CID 4207374) is 2-(1,3-benzodioxol-5-yl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one is Cc1cccc(C=C2N=C(c3ccc4c(c3)OCO4)OC2=O)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is NUFPTZKJLOUZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4/c1-11-3-2-4-12(7-11)8-14-18(20)23-17(19-14)13-5-6-15-16(9-13)22-10-21-15/h2-9H,10H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one?
2-(1,3-benzodioxol-5-yl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 307.31 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 4207374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).