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

C17H11NO4 — CID 5394836

IUPAC(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-3-phenyl-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccccc2)/C1=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C17H11NO4/c19-17-13(16(18-22-17)12-4-2-1-3-5-12)8-11-6-7-14-15(9-11)21-10-20-14/h1-9H,10H2/b13-8-
InChIKeyHXPYADVNHOGEER-JYRVWZFOSA-N
MW293.28 g/mol
LogP2.76
Rot. Bonds2

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

(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-3-phenyl-1,2-oxazol-5-one (PubChem CID 5394836) has the molecular formula C17H11NO4 and a molecular weight of 293.28 g/mol. Its IUPAC name is (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-3-phenyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-3-phenyl-1,2-oxazol-5-one
PubChem CID5394836
Molecular FormulaC17H11NO4
Molecular Weight293.28 g/mol
Exact Mass293.07
IUPAC Name(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-3-phenyl-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccccc2)/C1=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C17H11NO4/c19-17-13(16(18-22-17)12-4-2-1-3-5-12)8-11-6-7-14-15(9-11)21-10-20-14/h1-9H,10H2/b13-8-
InChIKeyHXPYADVNHOGEER-JYRVWZFOSA-N
XLogP2.76
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-3-phenyl-1,2-oxazol-5-one?
The IUPAC name of (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-3-phenyl-1,2-oxazol-5-one (CID 5394836) is (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-3-phenyl-1,2-oxazol-5-one.
What is the SMILES notation for (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-3-phenyl-1,2-oxazol-5-one?
The canonical SMILES for (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-3-phenyl-1,2-oxazol-5-one is O=C1ON=C(c2ccccc2)/C1=C/c1ccc2c(c1)OCO2.
What is the InChIKey of (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-3-phenyl-1,2-oxazol-5-one?
The InChIKey is HXPYADVNHOGEER-JYRVWZFOSA-N. The full InChI is InChI=1S/C17H11NO4/c19-17-13(16(18-22-17)12-4-2-1-3-5-12)8-11-6-7-14-15(9-11)21-10-20-14/h1-9H,10H2/b13-8-.
What are the key properties of (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-3-phenyl-1,2-oxazol-5-one?
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-3-phenyl-1,2-oxazol-5-one has a molecular weight of 293.28 g/mol, XLogP of 2.76, 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)-3-phenyl-1,2-oxazol-5-one is sourced from PubChem (CID 5394836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).