(4E)-2-(1,3-benzodioxol-5-yl)-4-(naphthalen-2-ylmethylidene)-1,3-oxazol-5-one

C21H13NO4 — CID 754025

IUPAC(4E)-2-(1,3-benzodioxol-5-yl)-4-(naphthalen-2-ylmethylidene)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc3c(c2)OCO3)=N/C1=C/c1ccc2ccccc2c1
InChIInChI=1S/C21H13NO4/c23-21-17(10-13-5-6-14-3-1-2-4-15(14)9-13)22-20(26-21)16-7-8-18-19(11-16)25-12-24-18/h1-11H,12H2/b17-10+
InChIKeyHIMSGGDEITVLNP-LICLKQGHSA-N
MW343.34 g/mol
LogP3.91
Rot. Bonds2

About (4E)-2-(1,3-benzodioxol-5-yl)-4-(naphthalen-2-ylmethylidene)-1,3-oxazol-5-one

(4E)-2-(1,3-benzodioxol-5-yl)-4-(naphthalen-2-ylmethylidene)-1,3-oxazol-5-one (PubChem CID 754025) has the molecular formula C21H13NO4 and a molecular weight of 343.34 g/mol. Its IUPAC name is (4E)-2-(1,3-benzodioxol-5-yl)-4-(naphthalen-2-ylmethylidene)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(1,3-benzodioxol-5-yl)-4-(naphthalen-2-ylmethylidene)-1,3-oxazol-5-one
PubChem CID754025
Molecular FormulaC21H13NO4
Molecular Weight343.34 g/mol
Exact Mass343.08
IUPAC Name(4E)-2-(1,3-benzodioxol-5-yl)-4-(naphthalen-2-ylmethylidene)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc3c(c2)OCO3)=N/C1=C/c1ccc2ccccc2c1
InChIInChI=1S/C21H13NO4/c23-21-17(10-13-5-6-14-3-1-2-4-15(14)9-13)22-20(26-21)16-7-8-18-19(11-16)25-12-24-18/h1-11H,12H2/b17-10+
InChIKeyHIMSGGDEITVLNP-LICLKQGHSA-N
XLogP3.91
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 53.91
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)-2-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one
CID 7779189
(4E)-2-(1,3-benzodioxol-5-yl)-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 691346
(4Z)-2-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 740133
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
2-(1,3-benzodioxol-5-yl)-4-[(3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 4207374
2-(1,3-benzodioxol-5-yl)-4-[(3-bromophenyl)methylidene]-1,3-oxazol-5-one
CID 590818
2-(1,3-benzodioxol-5-yl)-4-[(4-ethylphenyl)methylidene]-1,3-oxazol-5-one
CID 4810515
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-pyridin-4-yl-1,3-oxazol-5-one
CID 18527679
(4E)-4-(1,3,4,6-benzotetraoxocin-8-ylmethylidene)-2-phenyl-1,3-oxazol-5-one
CID 101165416
(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(3-iodophenyl)-1,3-oxazol-5-one
CID 20831569
(4Z)-4-benzylidene-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 9313248

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(1,3-benzodioxol-5-yl)-4-(naphthalen-2-ylmethylidene)-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(1,3-benzodioxol-5-yl)-4-(naphthalen-2-ylmethylidene)-1,3-oxazol-5-one (CID 754025) is (4E)-2-(1,3-benzodioxol-5-yl)-4-(naphthalen-2-ylmethylidene)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(1,3-benzodioxol-5-yl)-4-(naphthalen-2-ylmethylidene)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(1,3-benzodioxol-5-yl)-4-(naphthalen-2-ylmethylidene)-1,3-oxazol-5-one is O=C1OC(c2ccc3c(c2)OCO3)=N/C1=C/c1ccc2ccccc2c1.
What is the InChIKey of (4E)-2-(1,3-benzodioxol-5-yl)-4-(naphthalen-2-ylmethylidene)-1,3-oxazol-5-one?
The InChIKey is HIMSGGDEITVLNP-LICLKQGHSA-N. The full InChI is InChI=1S/C21H13NO4/c23-21-17(10-13-5-6-14-3-1-2-4-15(14)9-13)22-20(26-21)16-7-8-18-19(11-16)25-12-24-18/h1-11H,12H2/b17-10+.
What are the key properties of (4E)-2-(1,3-benzodioxol-5-yl)-4-(naphthalen-2-ylmethylidene)-1,3-oxazol-5-one?
(4E)-2-(1,3-benzodioxol-5-yl)-4-(naphthalen-2-ylmethylidene)-1,3-oxazol-5-one has a molecular weight of 343.34 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(1,3-benzodioxol-5-yl)-4-(naphthalen-2-ylmethylidene)-1,3-oxazol-5-one is sourced from PubChem (CID 754025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).