2-(5-chloro-2-methoxyphenyl)-4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one

C17H10Cl3NO3 — CID 4238942

IUPAC2-(5-chloro-2-methoxyphenyl)-4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccc(Cl)cc1C1=NC(=Cc2ccc(Cl)c(Cl)c2)C(=O)O1
InChIInChI=1S/C17H10Cl3NO3/c1-23-15-5-3-10(18)8-11(15)16-21-14(17(22)24-16)7-9-2-4-12(19)13(20)6-9/h2-8H,1H3
InChIKeyCBUDCKGJAFLHQG-UHFFFAOYSA-N
MW382.63 g/mol
LogP5.00
Rot. Bonds3

About 2-(5-chloro-2-methoxyphenyl)-4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one

2-(5-chloro-2-methoxyphenyl)-4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 4238942) has the molecular formula C17H10Cl3NO3 and a molecular weight of 382.63 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxyphenyl)-4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(5-chloro-2-methoxyphenyl)-4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
PubChem CID4238942
Molecular FormulaC17H10Cl3NO3
Molecular Weight382.63 g/mol
Exact Mass380.97
IUPAC Name2-(5-chloro-2-methoxyphenyl)-4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccc(Cl)cc1C1=NC(=Cc2ccc(Cl)c(Cl)c2)C(=O)O1
InChIInChI=1S/C17H10Cl3NO3/c1-23-15-5-3-10(18)8-11(15)16-21-14(17(22)24-16)7-9-2-4-12(19)13(20)6-9/h2-8H,1H3
InChIKeyCBUDCKGJAFLHQG-UHFFFAOYSA-N
XLogP5.00
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.63
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
(4E)-2-(5-chloro-2-methoxyphenyl)-4-[(3-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 96885732
(4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(3,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 126009726
2-(5-chloro-2-methoxyphenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-1,3-oxazol-5-one
CID 3913849
4-(1,3-benzodioxol-5-ylmethylidene)-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-one
CID 5145611
(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
[4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] benzoate
CID 2297395
(4E)-2-(5-chloro-2-methoxyphenyl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one
CID 6520824
2-(5-chloro-2-methoxyphenyl)-4-[(2,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4262969
(4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 126009420

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxyphenyl)-4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(5-chloro-2-methoxyphenyl)-4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one (CID 4238942) is 2-(5-chloro-2-methoxyphenyl)-4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(5-chloro-2-methoxyphenyl)-4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(5-chloro-2-methoxyphenyl)-4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one is COc1ccc(Cl)cc1C1=NC(=Cc2ccc(Cl)c(Cl)c2)C(=O)O1.
What is the InChIKey of 2-(5-chloro-2-methoxyphenyl)-4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is CBUDCKGJAFLHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl3NO3/c1-23-15-5-3-10(18)8-11(15)16-21-14(17(22)24-16)7-9-2-4-12(19)13(20)6-9/h2-8H,1H3.
What are the key properties of 2-(5-chloro-2-methoxyphenyl)-4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one?
2-(5-chloro-2-methoxyphenyl)-4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 382.63 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxyphenyl)-4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 4238942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).