4-(1,3-benzodioxol-5-ylmethylidene)-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-one

C18H12ClNO5 — CID 5145611

IUPAC4-(1,3-benzodioxol-5-ylmethylidene)-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-one
SMILESCOc1ccc(Cl)cc1C1=NC(=Cc2ccc3c(c2)OCO3)C(=O)O1
InChIInChI=1S/C18H12ClNO5/c1-22-14-5-3-11(19)8-12(14)17-20-13(18(21)25-17)6-10-2-4-15-16(7-10)24-9-23-15/h2-8H,9H2,1H3
InChIKeyCRNCZWZKXFRDFL-UHFFFAOYSA-N
MW357.75 g/mol
LogP3.42
Rot. Bonds3

About 4-(1,3-benzodioxol-5-ylmethylidene)-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-one

4-(1,3-benzodioxol-5-ylmethylidene)-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-one (PubChem CID 5145611) has the molecular formula C18H12ClNO5 and a molecular weight of 357.75 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethylidene)-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethylidene)-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-one
PubChem CID5145611
Molecular FormulaC18H12ClNO5
Molecular Weight357.75 g/mol
Exact Mass357.04
IUPAC Name4-(1,3-benzodioxol-5-ylmethylidene)-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-one
SMILESCOc1ccc(Cl)cc1C1=NC(=Cc2ccc3c(c2)OCO3)C(=O)O1
InChIInChI=1S/C18H12ClNO5/c1-22-14-5-3-11(19)8-12(14)17-20-13(18(21)25-17)6-10-2-4-15-16(7-10)24-9-23-15/h2-8H,9H2,1H3
InChIKeyCRNCZWZKXFRDFL-UHFFFAOYSA-N
XLogP3.42
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.75
LogP ≤ 53.42
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

2-(5-chloro-2-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4593940
(4E)-2-(5-chloro-2-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6529771
2-(5-chloro-2-methoxyphenyl)-4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 4238942
(4E)-2-(5-chloro-2-methoxyphenyl)-4-[(3-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 96885732
2-(5-chloro-2-methoxyphenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-1,3-oxazol-5-one
CID 3913849
(4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(3,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 126009726
(4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 6041246
2-(5-chloro-2-methoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4208145
(4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one
CID 108936606
[4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] benzoate
CID 2297395
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one
CID 6090207
(4E)-2-(5-chloro-2-methoxyphenyl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one
CID 6520824

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethylidene)-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-one?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethylidene)-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-one (CID 5145611) is 4-(1,3-benzodioxol-5-ylmethylidene)-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethylidene)-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethylidene)-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-one is COc1ccc(Cl)cc1C1=NC(=Cc2ccc3c(c2)OCO3)C(=O)O1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethylidene)-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-one?
The InChIKey is CRNCZWZKXFRDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClNO5/c1-22-14-5-3-11(19)8-12(14)17-20-13(18(21)25-17)6-10-2-4-15-16(7-10)24-9-23-15/h2-8H,9H2,1H3.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethylidene)-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-one?
4-(1,3-benzodioxol-5-ylmethylidene)-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-one has a molecular weight of 357.75 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethylidene)-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 5145611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).