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

C16H10N2O4 — CID 18527679

IUPAC(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-pyridin-4-yl-1,3-oxazol-5-one
SMILESO=C1OC(c2ccncc2)=N/C1=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C16H10N2O4/c19-16-12(18-15(22-16)11-3-5-17-6-4-11)7-10-1-2-13-14(8-10)21-9-20-13/h1-8H,9H2/b12-7-
InChIKeyJRDFTJHMIDZPJO-GHXNOFRVSA-N
MW294.27 g/mol
LogP2.15
Rot. Bonds2

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

(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-pyridin-4-yl-1,3-oxazol-5-one (PubChem CID 18527679) has the molecular formula C16H10N2O4 and a molecular weight of 294.27 g/mol. Its IUPAC name is (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-pyridin-4-yl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-pyridin-4-yl-1,3-oxazol-5-one
PubChem CID18527679
Molecular FormulaC16H10N2O4
Molecular Weight294.27 g/mol
Exact Mass294.06
IUPAC Name(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-pyridin-4-yl-1,3-oxazol-5-one
SMILESO=C1OC(c2ccncc2)=N/C1=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C16H10N2O4/c19-16-12(18-15(22-16)11-3-5-17-6-4-11)7-10-1-2-13-14(8-10)21-9-20-13/h1-8H,9H2/b12-7-
InChIKeyJRDFTJHMIDZPJO-GHXNOFRVSA-N
XLogP2.15
TPSA70.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-2-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one
CID 7779189
(4E)-4-(1,3,4,6-benzotetraoxocin-8-ylmethylidene)-2-phenyl-1,3-oxazol-5-one
CID 101165416
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(5-bromo-3-pyridinyl)-1,3-oxazol-5-one
CID 46368593
(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(3-iodophenyl)-1,3-oxazol-5-one
CID 20831569
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-(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-tert-butylphenyl)methylidene]-1,3-oxazol-5-one
CID 6087765
2-(1,3-benzodioxol-5-yl)-4-[(3-bromophenyl)methylidene]-1,3-oxazol-5-one
CID 590818
2-(1,3-benzodioxol-5-yl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 4207374
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-decoxyphenyl)-1,3-oxazol-5-one
CID 6066005
(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-pyridin-4-yl-1H-imidazol-5-one
CID 136894404

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-pyridin-4-yl-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-pyridin-4-yl-1,3-oxazol-5-one (CID 18527679) is (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-pyridin-4-yl-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-pyridin-4-yl-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-pyridin-4-yl-1,3-oxazol-5-one is O=C1OC(c2ccncc2)=N/C1=C\c1ccc2c(c1)OCO2.
What is the InChIKey of (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-pyridin-4-yl-1,3-oxazol-5-one?
The InChIKey is JRDFTJHMIDZPJO-GHXNOFRVSA-N. The full InChI is InChI=1S/C16H10N2O4/c19-16-12(18-15(22-16)11-3-5-17-6-4-11)7-10-1-2-13-14(8-10)21-9-20-13/h1-8H,9H2/b12-7-.
What are the key properties of (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-pyridin-4-yl-1,3-oxazol-5-one?
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-pyridin-4-yl-1,3-oxazol-5-one has a molecular weight of 294.27 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-pyridin-4-yl-1,3-oxazol-5-one is sourced from PubChem (CID 18527679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).