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

C28H26ClNO4 — CID 3921731

IUPAC2-(4-tert-butylphenyl)-4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
SMILESCOc1cc(C=C2N=C(c3ccc(C(C)(C)C)cc3)OC2=O)ccc1OCc1ccccc1Cl
InChIInChI=1S/C28H26ClNO4/c1-28(2,3)21-12-10-19(11-13-21)26-30-23(27(31)34-26)15-18-9-14-24(25(16-18)32-4)33-17-20-7-5-6-8-22(20)29/h5-16H,17H2,1-4H3
InChIKeyBAUCCWWGXHWRGN-UHFFFAOYSA-N
MW475.97 g/mol
LogP6.57
Rot. Bonds6

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

2-(4-tert-butylphenyl)-4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 3921731) has the molecular formula C28H26ClNO4 and a molecular weight of 475.97 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
PubChem CID3921731
Molecular FormulaC28H26ClNO4
Molecular Weight475.97 g/mol
Exact Mass475.16
IUPAC Name2-(4-tert-butylphenyl)-4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
SMILESCOc1cc(C=C2N=C(c3ccc(C(C)(C)C)cc3)OC2=O)ccc1OCc1ccccc1Cl
InChIInChI=1S/C28H26ClNO4/c1-28(2,3)21-12-10-19(11-13-21)26-30-23(27(31)34-26)15-18-9-14-24(25(16-18)32-4)33-17-20-7-5-6-8-22(20)29/h5-16H,17H2,1-4H3
InChIKeyBAUCCWWGXHWRGN-UHFFFAOYSA-N
XLogP6.57
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.97
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665485
(4E)-4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 56698406
(4Z)-4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19672774
(4E)-4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
CID 2491085
2-(4-tert-butylphenyl)-4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 3602642
4-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
CID 3122329
2-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 9052018
(4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
CID 126015319
(4Z)-2-(4-ethoxyphenyl)-4-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 126015810
[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] propanoate
CID 18527436
2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2826486
(4Z)-2-(3,4-dichlorophenyl)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19672698

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(4-tert-butylphenyl)-4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one (CID 3921731) is 2-(4-tert-butylphenyl)-4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(4-tert-butylphenyl)-4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(4-tert-butylphenyl)-4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one is COc1cc(C=C2N=C(c3ccc(C(C)(C)C)cc3)OC2=O)ccc1OCc1ccccc1Cl.
What is the InChIKey of 2-(4-tert-butylphenyl)-4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one?
The InChIKey is BAUCCWWGXHWRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClNO4/c1-28(2,3)21-12-10-19(11-13-21)26-30-23(27(31)34-26)15-18-9-14-24(25(16-18)32-4)33-17-20-7-5-6-8-22(20)29/h5-16H,17H2,1-4H3.
What are the key properties of 2-(4-tert-butylphenyl)-4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one?
2-(4-tert-butylphenyl)-4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 475.97 g/mol, XLogP of 6.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 3921731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).