4-[(4-chlorophenyl)methylidene]-2-(2-methoxy-3-methylphenyl)-1,3-oxazol-5-one

C18H14ClNO3 — CID 3421760

IUPAC4-[(4-chlorophenyl)methylidene]-2-(2-methoxy-3-methylphenyl)-1,3-oxazol-5-one
SMILESCOc1c(C)cccc1C1=NC(=Cc2ccc(Cl)cc2)C(=O)O1
InChIInChI=1S/C18H14ClNO3/c1-11-4-3-5-14(16(11)22-2)17-20-15(18(21)23-17)10-12-6-8-13(19)9-7-12/h3-10H,1-2H3
InChIKeyNNMIZADAMWSDTQ-UHFFFAOYSA-N
MW327.77 g/mol
LogP4.00
Rot. Bonds3

About 4-[(4-chlorophenyl)methylidene]-2-(2-methoxy-3-methylphenyl)-1,3-oxazol-5-one

4-[(4-chlorophenyl)methylidene]-2-(2-methoxy-3-methylphenyl)-1,3-oxazol-5-one (PubChem CID 3421760) has the molecular formula C18H14ClNO3 and a molecular weight of 327.77 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylidene]-2-(2-methoxy-3-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylidene]-2-(2-methoxy-3-methylphenyl)-1,3-oxazol-5-one
PubChem CID3421760
Molecular FormulaC18H14ClNO3
Molecular Weight327.77 g/mol
Exact Mass327.07
IUPAC Name4-[(4-chlorophenyl)methylidene]-2-(2-methoxy-3-methylphenyl)-1,3-oxazol-5-one
SMILESCOc1c(C)cccc1C1=NC(=Cc2ccc(Cl)cc2)C(=O)O1
InChIInChI=1S/C18H14ClNO3/c1-11-4-3-5-14(16(11)22-2)17-20-15(18(21)23-17)10-12-6-8-13(19)9-7-12/h3-10H,1-2H3
InChIKeyNNMIZADAMWSDTQ-UHFFFAOYSA-N
XLogP4.00
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 54.00
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

(4E)-4-[(4-chlorophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 2243834
(4Z)-2-(2-methylphenyl)-4-[[4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl]methylidene]-1,3-oxazol-5-one
CID 93051206
4-[(4-chlorophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
CID 3316421
(4Z)-4-[(3-chlorophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 5399614
4-[(2,5-dimethoxyphenyl)methylidene]-2-(2-methoxy-3-methylphenyl)-1,3-oxazol-5-one
CID 4648213
[4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate
CID 19668176
(4E)-4-[(4-chlorophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 6520664
4-[(5-bromo-2-methoxyphenyl)methylidene]-2-(2-methoxy-3-methylphenyl)-1,3-oxazol-5-one
CID 4648214
(4Z)-4-[[4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19667932
(4Z)-2-(2-methylphenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 5399618
(4Z)-2-(2-methoxyphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 6952327
(4E)-2-(5-chloro-2-methoxyphenyl)-4-[(3-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 96885732

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methylidene]-2-(2-methoxy-3-methylphenyl)-1,3-oxazol-5-one?
The IUPAC name of 4-[(4-chlorophenyl)methylidene]-2-(2-methoxy-3-methylphenyl)-1,3-oxazol-5-one (CID 3421760) is 4-[(4-chlorophenyl)methylidene]-2-(2-methoxy-3-methylphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(4-chlorophenyl)methylidene]-2-(2-methoxy-3-methylphenyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-[(4-chlorophenyl)methylidene]-2-(2-methoxy-3-methylphenyl)-1,3-oxazol-5-one is COc1c(C)cccc1C1=NC(=Cc2ccc(Cl)cc2)C(=O)O1.
What is the InChIKey of 4-[(4-chlorophenyl)methylidene]-2-(2-methoxy-3-methylphenyl)-1,3-oxazol-5-one?
The InChIKey is NNMIZADAMWSDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO3/c1-11-4-3-5-14(16(11)22-2)17-20-15(18(21)23-17)10-12-6-8-13(19)9-7-12/h3-10H,1-2H3.
What are the key properties of 4-[(4-chlorophenyl)methylidene]-2-(2-methoxy-3-methylphenyl)-1,3-oxazol-5-one?
4-[(4-chlorophenyl)methylidene]-2-(2-methoxy-3-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 327.77 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methylidene]-2-(2-methoxy-3-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 3421760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).