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

C21H21NO5 — CID 6488544

IUPAC(4E)-2-(3-methoxyphenyl)-4-[(3-methoxy-2-propoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCCOc1c(/C=C2/N=C(c3cccc(OC)c3)OC2=O)cccc1OC
InChIInChI=1S/C21H21NO5/c1-4-11-26-19-14(7-6-10-18(19)25-3)13-17-21(23)27-20(22-17)15-8-5-9-16(12-15)24-2/h5-10,12-13H,4,11H2,1-3H3/b17-13+
InChIKeyNYHJQTSIPWCDFT-GHRIWEEISA-N
MW367.40 g/mol
LogP3.84
Rot. Bonds7

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

(4E)-2-(3-methoxyphenyl)-4-[(3-methoxy-2-propoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 6488544) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is (4E)-2-(3-methoxyphenyl)-4-[(3-methoxy-2-propoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(3-methoxyphenyl)-4-[(3-methoxy-2-propoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID6488544
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name(4E)-2-(3-methoxyphenyl)-4-[(3-methoxy-2-propoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCCOc1c(/C=C2/N=C(c3cccc(OC)c3)OC2=O)cccc1OC
InChIInChI=1S/C21H21NO5/c1-4-11-26-19-14(7-6-10-18(19)25-3)13-17-21(23)27-20(22-17)15-8-5-9-16(12-15)24-2/h5-10,12-13H,4,11H2,1-3H3/b17-13+
InChIKeyNYHJQTSIPWCDFT-GHRIWEEISA-N
XLogP3.84
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
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)-2-(3-methoxyphenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2687417
(4Z)-4-[(2-ethoxy-3-methoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 6488534
(4E)-2-(3-methoxyphenyl)-4-[(2-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2180782
2-[2-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 9313319
(4Z)-2-(3-fluorophenyl)-4-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19666154
(4Z)-4-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 19674957
(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
CID 97353715
(4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(3-iodophenyl)-1,3-oxazol-5-one
CID 1354608
(4Z)-4-[(2-iodophenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 55346702
(4Z)-2-(3-methoxyphenyl)-4-[(2-methoxy-5-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 108937695
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 2687411
(4Z)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 1129606

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(3-methoxyphenyl)-4-[(3-methoxy-2-propoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(3-methoxyphenyl)-4-[(3-methoxy-2-propoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 6488544) is (4E)-2-(3-methoxyphenyl)-4-[(3-methoxy-2-propoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(3-methoxyphenyl)-4-[(3-methoxy-2-propoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(3-methoxyphenyl)-4-[(3-methoxy-2-propoxyphenyl)methylidene]-1,3-oxazol-5-one is CCCOc1c(/C=C2/N=C(c3cccc(OC)c3)OC2=O)cccc1OC.
What is the InChIKey of (4E)-2-(3-methoxyphenyl)-4-[(3-methoxy-2-propoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is NYHJQTSIPWCDFT-GHRIWEEISA-N. The full InChI is InChI=1S/C21H21NO5/c1-4-11-26-19-14(7-6-10-18(19)25-3)13-17-21(23)27-20(22-17)15-8-5-9-16(12-15)24-2/h5-10,12-13H,4,11H2,1-3H3/b17-13+.
What are the key properties of (4E)-2-(3-methoxyphenyl)-4-[(3-methoxy-2-propoxyphenyl)methylidene]-1,3-oxazol-5-one?
(4E)-2-(3-methoxyphenyl)-4-[(3-methoxy-2-propoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 367.40 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(3-methoxyphenyl)-4-[(3-methoxy-2-propoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 6488544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).