2-(4-methoxyphenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one

C21H21NO5 — CID 71903794

IUPAC2-(4-methoxyphenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccc(C2=NC(=Cc3ccc(OC(C)C)c(OC)c3)C(=O)O2)cc1
InChIInChI=1S/C21H21NO5/c1-13(2)26-18-10-5-14(12-19(18)25-4)11-17-21(23)27-20(22-17)15-6-8-16(24-3)9-7-15/h5-13H,1-4H3
InChIKeyPKUNWHZBIPQLSA-UHFFFAOYSA-N
MW367.40 g/mol
LogP3.84
Rot. Bonds6

About 2-(4-methoxyphenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one

2-(4-methoxyphenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 71903794) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID71903794
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name2-(4-methoxyphenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccc(C2=NC(=Cc3ccc(OC(C)C)c(OC)c3)C(=O)O2)cc1
InChIInChI=1S/C21H21NO5/c1-13(2)26-18-10-5-14(12-19(18)25-4)11-17-21(23)27-20(22-17)15-6-8-16(24-3)9-7-15/h5-13H,1-4H3
InChIKeyPKUNWHZBIPQLSA-UHFFFAOYSA-N
XLogP3.84
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[(4-methoxy-3-propan-2-yloxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 1011961
(4E)-2-(3-iodophenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6021305
(4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19671391
(4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 979107
4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
CID 3424630
[2-methoxy-4-[(E)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
CID 6488436
(4E)-4-[[3-methoxy-4-[(1S)-1-phenylethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 2283373
(4E)-2-(4-methoxyphenyl)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6491479
(4Z)-4-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19662112
(4Z)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one
CID 35865177
(4Z)-4-[(3-butoxy-4-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 9312672
(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 806042

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(4-methoxyphenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one (CID 71903794) is 2-(4-methoxyphenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(4-methoxyphenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one is COc1ccc(C2=NC(=Cc3ccc(OC(C)C)c(OC)c3)C(=O)O2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is PKUNWHZBIPQLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-13(2)26-18-10-5-14(12-19(18)25-4)11-17-21(23)27-20(22-17)15-6-8-16(24-3)9-7-15/h5-13H,1-4H3.
What are the key properties of 2-(4-methoxyphenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one?
2-(4-methoxyphenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 367.40 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 71903794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).