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

C20H17Cl2NO2 — CID 6519451

IUPAC(4Z)-4-[(4-tert-butylphenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one
SMILESCC(C)(C)c1ccc(/C=C2\N=C(c3cc(Cl)ccc3Cl)OC2=O)cc1
InChIInChI=1S/C20H17Cl2NO2/c1-20(2,3)13-6-4-12(5-7-13)10-17-19(24)25-18(23-17)15-11-14(21)8-9-16(15)22/h4-11H,1-3H3/b17-10-
InChIKeyDJXUEWUOLAZLPT-YVLHZVERSA-N
MW374.27 g/mol
LogP5.64
Rot. Bonds2

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

(4Z)-4-[(4-tert-butylphenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one (PubChem CID 6519451) has the molecular formula C20H17Cl2NO2 and a molecular weight of 374.27 g/mol. Its IUPAC name is (4Z)-4-[(4-tert-butylphenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(4-tert-butylphenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one
PubChem CID6519451
Molecular FormulaC20H17Cl2NO2
Molecular Weight374.27 g/mol
Exact Mass373.06
IUPAC Name(4Z)-4-[(4-tert-butylphenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one
SMILESCC(C)(C)c1ccc(/C=C2\N=C(c3cc(Cl)ccc3Cl)OC2=O)cc1
InChIInChI=1S/C20H17Cl2NO2/c1-20(2,3)13-6-4-12(5-7-13)10-17-19(24)25-18(23-17)15-11-14(21)8-9-16(15)22/h4-11H,1-3H3/b17-10-
InChIKeyDJXUEWUOLAZLPT-YVLHZVERSA-N
XLogP5.64
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.27
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 4238942
N-[4-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl]acetamide
CID 2376203
[4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-tert-butylbenzoate
CID 126010034
4-[(4-bromo-3-nitrophenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one
CID 4126227
4-[(2-chloro-6-fluorophenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one
CID 3915691
(4Z)-2-(2-chloro-5-iodophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 19673561
4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one
CID 2875503
(4Z)-4-[(4-tert-butylphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665289
(4E)-4-[(4-chlorophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 2243834
4-[(4-tert-butylphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 3103920
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

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-tert-butylphenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(4-tert-butylphenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one (CID 6519451) is (4Z)-4-[(4-tert-butylphenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(4-tert-butylphenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(4-tert-butylphenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one is CC(C)(C)c1ccc(/C=C2\N=C(c3cc(Cl)ccc3Cl)OC2=O)cc1.
What is the InChIKey of (4Z)-4-[(4-tert-butylphenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one?
The InChIKey is DJXUEWUOLAZLPT-YVLHZVERSA-N. The full InChI is InChI=1S/C20H17Cl2NO2/c1-20(2,3)13-6-4-12(5-7-13)10-17-19(24)25-18(23-17)15-11-14(21)8-9-16(15)22/h4-11H,1-3H3/b17-10-.
What are the key properties of (4Z)-4-[(4-tert-butylphenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one?
(4Z)-4-[(4-tert-butylphenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one has a molecular weight of 374.27 g/mol, XLogP of 5.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-tert-butylphenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 6519451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).