(4Z)-4-[(2,4-dichlorophenyl)methylidene]-3-(2-methylphenyl)-1,2-oxazol-5-one

C17H11Cl2NO2 — CID 5390684

IUPAC(4Z)-4-[(2,4-dichlorophenyl)methylidene]-3-(2-methylphenyl)-1,2-oxazol-5-one
SMILESCc1ccccc1C1=NOC(=O)/C1=C\c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H11Cl2NO2/c1-10-4-2-3-5-13(10)16-14(17(21)22-20-16)8-11-6-7-12(18)9-15(11)19/h2-9H,1H3/b14-8-
InChIKeyRFUDBZFTXCJQQT-ZSOIEALJSA-N
MW332.19 g/mol
LogP4.65
Rot. Bonds2

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

(4Z)-4-[(2,4-dichlorophenyl)methylidene]-3-(2-methylphenyl)-1,2-oxazol-5-one (PubChem CID 5390684) has the molecular formula C17H11Cl2NO2 and a molecular weight of 332.19 g/mol. Its IUPAC name is (4Z)-4-[(2,4-dichlorophenyl)methylidene]-3-(2-methylphenyl)-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(2,4-dichlorophenyl)methylidene]-3-(2-methylphenyl)-1,2-oxazol-5-one
PubChem CID5390684
Molecular FormulaC17H11Cl2NO2
Molecular Weight332.19 g/mol
Exact Mass331.02
IUPAC Name(4Z)-4-[(2,4-dichlorophenyl)methylidene]-3-(2-methylphenyl)-1,2-oxazol-5-one
SMILESCc1ccccc1C1=NOC(=O)/C1=C\c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H11Cl2NO2/c1-10-4-2-3-5-13(10)16-14(17(21)22-20-16)8-11-6-7-12(18)9-15(11)19/h2-9H,1H3/b14-8-
InChIKeyRFUDBZFTXCJQQT-ZSOIEALJSA-N
XLogP4.65
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2,4-dichlorophenyl)methylidene]-3-(2-methylphenyl)-1,2-oxazol-5-one?
The IUPAC name of (4Z)-4-[(2,4-dichlorophenyl)methylidene]-3-(2-methylphenyl)-1,2-oxazol-5-one (CID 5390684) is (4Z)-4-[(2,4-dichlorophenyl)methylidene]-3-(2-methylphenyl)-1,2-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(2,4-dichlorophenyl)methylidene]-3-(2-methylphenyl)-1,2-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(2,4-dichlorophenyl)methylidene]-3-(2-methylphenyl)-1,2-oxazol-5-one is Cc1ccccc1C1=NOC(=O)/C1=C\c1ccc(Cl)cc1Cl.
What is the InChIKey of (4Z)-4-[(2,4-dichlorophenyl)methylidene]-3-(2-methylphenyl)-1,2-oxazol-5-one?
The InChIKey is RFUDBZFTXCJQQT-ZSOIEALJSA-N. The full InChI is InChI=1S/C17H11Cl2NO2/c1-10-4-2-3-5-13(10)16-14(17(21)22-20-16)8-11-6-7-12(18)9-15(11)19/h2-9H,1H3/b14-8-.
What are the key properties of (4Z)-4-[(2,4-dichlorophenyl)methylidene]-3-(2-methylphenyl)-1,2-oxazol-5-one?
(4Z)-4-[(2,4-dichlorophenyl)methylidene]-3-(2-methylphenyl)-1,2-oxazol-5-one has a molecular weight of 332.19 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2,4-dichlorophenyl)methylidene]-3-(2-methylphenyl)-1,2-oxazol-5-one is sourced from PubChem (CID 5390684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).