(4Z)-2-(2-chloro-5-nitrophenyl)-4-[(2,5-dimethylphenyl)methylidene]-1,3-oxazol-5-one

C18H13ClN2O4 — CID 19672098

IUPAC(4Z)-2-(2-chloro-5-nitrophenyl)-4-[(2,5-dimethylphenyl)methylidene]-1,3-oxazol-5-one
SMILESCc1ccc(C)c(/C=C2\N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)c1
InChIInChI=1S/C18H13ClN2O4/c1-10-3-4-11(2)12(7-10)8-16-18(22)25-17(20-16)14-9-13(21(23)24)5-6-15(14)19/h3-9H,1-2H3/b16-8-
InChIKeyCRRKMJOHAIWHLT-PXNMLYILSA-N
MW356.77 g/mol
LogP4.21
Rot. Bonds3

About (4Z)-2-(2-chloro-5-nitrophenyl)-4-[(2,5-dimethylphenyl)methylidene]-1,3-oxazol-5-one

(4Z)-2-(2-chloro-5-nitrophenyl)-4-[(2,5-dimethylphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 19672098) has the molecular formula C18H13ClN2O4 and a molecular weight of 356.77 g/mol. Its IUPAC name is (4Z)-2-(2-chloro-5-nitrophenyl)-4-[(2,5-dimethylphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(2-chloro-5-nitrophenyl)-4-[(2,5-dimethylphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID19672098
Molecular FormulaC18H13ClN2O4
Molecular Weight356.77 g/mol
Exact Mass356.06
IUPAC Name(4Z)-2-(2-chloro-5-nitrophenyl)-4-[(2,5-dimethylphenyl)methylidene]-1,3-oxazol-5-one
SMILESCc1ccc(C)c(/C=C2\N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)c1
InChIInChI=1S/C18H13ClN2O4/c1-10-3-4-11(2)12(7-10)8-16-18(22)25-17(20-16)14-9-13(21(23)24)5-6-15(14)19/h3-9H,1-2H3/b16-8-
InChIKeyCRRKMJOHAIWHLT-PXNMLYILSA-N
XLogP4.21
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.77
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4Z)-2-(2-chloro-5-nitrophenyl)-4-[(2,5-dimethylphenyl)methylidene]-1,3-oxazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-chloro-5-nitrophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 3102606
2-(2-chloro-5-nitrophenyl)-4-[(2-iodophenyl)methylidene]-1,3-oxazol-5-one
CID 4219568
(4Z)-2-(2-chloro-5-nitrophenyl)-4-[(5-methylfuran-2-yl)methylidene]-1,3-oxazol-5-one
CID 19672081
(4Z)-2-(2-chloro-5-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 1103751
(4Z)-4-[(2-chloro-5-nitrophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 9312879
(4Z)-2-(2-chloro-5-nitrophenyl)-4-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19672180
(4Z)-2-(2-chloro-4-nitrophenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 6519485
(4E)-2-(2-chloro-5-nitrophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1284298
2-(2-bromophenyl)-4-[(2,5-dimethylphenyl)methylidene]-1,3-oxazol-5-one
CID 2875277
(4Z)-2-(2-chloro-5-nitrophenyl)-4-[[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19672197
(4Z)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one
CID 19672101
2-(2-chloro-5-nitrophenyl)-4-[(3-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3807424

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(2-chloro-5-nitrophenyl)-4-[(2,5-dimethylphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(2-chloro-5-nitrophenyl)-4-[(2,5-dimethylphenyl)methylidene]-1,3-oxazol-5-one (CID 19672098) is (4Z)-2-(2-chloro-5-nitrophenyl)-4-[(2,5-dimethylphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(2-chloro-5-nitrophenyl)-4-[(2,5-dimethylphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(2-chloro-5-nitrophenyl)-4-[(2,5-dimethylphenyl)methylidene]-1,3-oxazol-5-one is Cc1ccc(C)c(/C=C2\N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)c1.
What is the InChIKey of (4Z)-2-(2-chloro-5-nitrophenyl)-4-[(2,5-dimethylphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is CRRKMJOHAIWHLT-PXNMLYILSA-N. The full InChI is InChI=1S/C18H13ClN2O4/c1-10-3-4-11(2)12(7-10)8-16-18(22)25-17(20-16)14-9-13(21(23)24)5-6-15(14)19/h3-9H,1-2H3/b16-8-.
What are the key properties of (4Z)-2-(2-chloro-5-nitrophenyl)-4-[(2,5-dimethylphenyl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-(2-chloro-5-nitrophenyl)-4-[(2,5-dimethylphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 356.77 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(2-chloro-5-nitrophenyl)-4-[(2,5-dimethylphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19672098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).