(3E)-3-[(4-ethoxy-3-methoxyphenyl)methylidene]-5,7-dimethylchromen-4-one

C21H22O4 — CID 60583195

IUPAC(3E)-3-[(4-ethoxy-3-methoxyphenyl)methylidene]-5,7-dimethylchromen-4-one
SMILESCCOc1ccc(/C=C2\COc3cc(C)cc(C)c3C2=O)cc1OC
InChIInChI=1S/C21H22O4/c1-5-24-17-7-6-15(11-18(17)23-4)10-16-12-25-19-9-13(2)8-14(3)20(19)21(16)22/h6-11H,5,12H2,1-4H3/b16-10+
InChIKeyQUWKWCIEVKOQES-MHWRWJLKSA-N
MW338.40 g/mol
LogP4.37
Rot. Bonds4

About (3E)-3-[(4-ethoxy-3-methoxyphenyl)methylidene]-5,7-dimethylchromen-4-one

(3E)-3-[(4-ethoxy-3-methoxyphenyl)methylidene]-5,7-dimethylchromen-4-one (PubChem CID 60583195) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is (3E)-3-[(4-ethoxy-3-methoxyphenyl)methylidene]-5,7-dimethylchromen-4-one.

Molecular Properties

Compound Name(3E)-3-[(4-ethoxy-3-methoxyphenyl)methylidene]-5,7-dimethylchromen-4-one
PubChem CID60583195
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name(3E)-3-[(4-ethoxy-3-methoxyphenyl)methylidene]-5,7-dimethylchromen-4-one
SMILESCCOc1ccc(/C=C2\COc3cc(C)cc(C)c3C2=O)cc1OC
InChIInChI=1S/C21H22O4/c1-5-24-17-7-6-15(11-18(17)23-4)10-16-12-25-19-9-13(2)8-14(3)20(19)21(16)22/h6-11H,5,12H2,1-4H3/b16-10+
InChIKeyQUWKWCIEVKOQES-MHWRWJLKSA-N
XLogP4.37
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,6-Dimethylxanthenone-4-Acetic Acid
CID 123964
3',4'-Dimethoxyflavone
CID 688674
Cabreuvin
CID 628528
3',4',5'-Trimethoxyflavone
CID 332208
3',4'-Dimethoxy-alpha-naphthoflavone
CID 276138
1(2H)-Naphthalenone, 3,4-dihydro-2-((3,4-dimethoxyphenyl)methylene)-, (E)-
CID 756926
(3E)-2,3-Dihydro-3-((4-methoxyphenyl)methylene)-4H-1-benzopyran-4-one
CID 2313594
4'-Isopropylflavone
CID 2802462
(E)-2'-Hydroxy-3,4-dimethoxychalcone
CID 5712116
10-(3,4-Dimethoxybenzylidene)-9-anthrone
CID 4465027
6-Methyl-2-phenyl-chromen-4-one
CID 689013
8,8-Dimethyl-3-(2,4,5-trimethoxyphenyl)-2,3-dihydropyrano[2,3-f]chromen-4-one
CID 44559034

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4-ethoxy-3-methoxyphenyl)methylidene]-5,7-dimethylchromen-4-one?
The IUPAC name of (3E)-3-[(4-ethoxy-3-methoxyphenyl)methylidene]-5,7-dimethylchromen-4-one (CID 60583195) is (3E)-3-[(4-ethoxy-3-methoxyphenyl)methylidene]-5,7-dimethylchromen-4-one.
What is the SMILES notation for (3E)-3-[(4-ethoxy-3-methoxyphenyl)methylidene]-5,7-dimethylchromen-4-one?
The canonical SMILES for (3E)-3-[(4-ethoxy-3-methoxyphenyl)methylidene]-5,7-dimethylchromen-4-one is CCOc1ccc(/C=C2\COc3cc(C)cc(C)c3C2=O)cc1OC.
What is the InChIKey of (3E)-3-[(4-ethoxy-3-methoxyphenyl)methylidene]-5,7-dimethylchromen-4-one?
The InChIKey is QUWKWCIEVKOQES-MHWRWJLKSA-N. The full InChI is InChI=1S/C21H22O4/c1-5-24-17-7-6-15(11-18(17)23-4)10-16-12-25-19-9-13(2)8-14(3)20(19)21(16)22/h6-11H,5,12H2,1-4H3/b16-10+.
What are the key properties of (3E)-3-[(4-ethoxy-3-methoxyphenyl)methylidene]-5,7-dimethylchromen-4-one?
(3E)-3-[(4-ethoxy-3-methoxyphenyl)methylidene]-5,7-dimethylchromen-4-one has a molecular weight of 338.40 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-ethoxy-3-methoxyphenyl)methylidene]-5,7-dimethylchromen-4-one is sourced from PubChem (CID 60583195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).