(4E)-4-(1,3,4,6-benzotetraoxocin-8-ylmethylidene)-2-phenyl-1,3-oxazol-5-one

C18H13NO6 — CID 101165416

IUPAC(4E)-4-(1,3,4,6-benzotetraoxocin-8-ylmethylidene)-2-phenyl-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2)=N/C1=C/c1ccc2c(c1)OCOOCO2
InChIInChI=1S/C18H13NO6/c20-18-14(19-17(25-18)13-4-2-1-3-5-13)8-12-6-7-15-16(9-12)22-11-24-23-10-21-15/h1-9H,10-11H2/b14-8+
InChIKeyXXMOEONEPASKBG-RIYZIHGNSA-N
MW339.30 g/mol
LogP2.67
Rot. Bonds2

About (4E)-4-(1,3,4,6-benzotetraoxocin-8-ylmethylidene)-2-phenyl-1,3-oxazol-5-one

(4E)-4-(1,3,4,6-benzotetraoxocin-8-ylmethylidene)-2-phenyl-1,3-oxazol-5-one (PubChem CID 101165416) has the molecular formula C18H13NO6 and a molecular weight of 339.30 g/mol. Its IUPAC name is (4E)-4-(1,3,4,6-benzotetraoxocin-8-ylmethylidene)-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-(1,3,4,6-benzotetraoxocin-8-ylmethylidene)-2-phenyl-1,3-oxazol-5-one
PubChem CID101165416
Molecular FormulaC18H13NO6
Molecular Weight339.30 g/mol
Exact Mass339.07
IUPAC Name(4E)-4-(1,3,4,6-benzotetraoxocin-8-ylmethylidene)-2-phenyl-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2)=N/C1=C/c1ccc2c(c1)OCOOCO2
InChIInChI=1S/C18H13NO6/c20-18-14(19-17(25-18)13-4-2-1-3-5-13)8-12-6-7-15-16(9-12)22-11-24-23-10-21-15/h1-9H,10-11H2/b14-8+
InChIKeyXXMOEONEPASKBG-RIYZIHGNSA-N
XLogP2.67
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-pyridin-4-yl-1,3-oxazol-5-one
CID 18527679
(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(3-iodophenyl)-1,3-oxazol-5-one
CID 20831569
(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-(naphthalen-2-ylmethylidene)-1,3-oxazol-5-one
CID 754025
4-(1,3-benzodioxol-5-ylmethylidene)-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one
CID 4262125
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(5-bromo-3-pyridinyl)-1,3-oxazol-5-one
CID 46368593
(4Z)-2-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 740133
(4E)-2-phenyl-4-[(4-phenylphenyl)methylidene]-1,3-oxazol-5-one
CID 690059
(4Z)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5399512
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
(4E)-2-(1,3-benzodioxol-5-yl)-4-[(4-tert-butylphenyl)methylidene]-1,3-oxazol-5-one
CID 6087765

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(1,3,4,6-benzotetraoxocin-8-ylmethylidene)-2-phenyl-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-(1,3,4,6-benzotetraoxocin-8-ylmethylidene)-2-phenyl-1,3-oxazol-5-one (CID 101165416) is (4E)-4-(1,3,4,6-benzotetraoxocin-8-ylmethylidene)-2-phenyl-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-(1,3,4,6-benzotetraoxocin-8-ylmethylidene)-2-phenyl-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-(1,3,4,6-benzotetraoxocin-8-ylmethylidene)-2-phenyl-1,3-oxazol-5-one is O=C1OC(c2ccccc2)=N/C1=C/c1ccc2c(c1)OCOOCO2.
What is the InChIKey of (4E)-4-(1,3,4,6-benzotetraoxocin-8-ylmethylidene)-2-phenyl-1,3-oxazol-5-one?
The InChIKey is XXMOEONEPASKBG-RIYZIHGNSA-N. The full InChI is InChI=1S/C18H13NO6/c20-18-14(19-17(25-18)13-4-2-1-3-5-13)8-12-6-7-15-16(9-12)22-11-24-23-10-21-15/h1-9H,10-11H2/b14-8+.
What are the key properties of (4E)-4-(1,3,4,6-benzotetraoxocin-8-ylmethylidene)-2-phenyl-1,3-oxazol-5-one?
(4E)-4-(1,3,4,6-benzotetraoxocin-8-ylmethylidene)-2-phenyl-1,3-oxazol-5-one has a molecular weight of 339.30 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(1,3,4,6-benzotetraoxocin-8-ylmethylidene)-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 101165416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).