3-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-2-one

C21H20O4 — CID 1424918

IUPAC3-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-2-one
SMILESCOc1ccc(-c2cc3ccc(OCC=C(C)C)cc3oc2=O)cc1
InChIInChI=1S/C21H20O4/c1-14(2)10-11-24-18-9-6-16-12-19(21(22)25-20(16)13-18)15-4-7-17(23-3)8-5-15/h4-10,12-13H,11H2,1-3H3
InChIKeyUYKBASUQNOPBAP-UHFFFAOYSA-N
MW336.39 g/mol
LogP4.81
Rot. Bonds5

About 3-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-2-one

3-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-2-one (PubChem CID 1424918) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-2-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-2-one
PubChem CID1424918
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Name3-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-2-one
SMILESCOc1ccc(-c2cc3ccc(OCC=C(C)C)cc3oc2=O)cc1
InChIInChI=1S/C21H20O4/c1-14(2)10-11-24-18-9-6-16-12-19(21(22)25-20(16)13-18)15-4-7-17(23-3)8-5-15/h4-10,12-13H,11H2,1-3H3
InChIKeyUYKBASUQNOPBAP-UHFFFAOYSA-N
XLogP4.81
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dimethoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-2-one
CID 4966436
7-methoxy-3-(4-methylphenyl)chromen-2-one
CID 73211962
3-(4-bromophenyl)-7-methoxychromen-2-one
CID 688900
[3-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-methylprop-2-enoate
CID 58402382
7-(3-hydroxypropyl)-3-(4-methoxyphenyl)chromen-2-one
CID 58402410
3-(4-butoxyphenyl)-7-(hydroxymethoxy)chromen-2-one
CID 126606414
[3-(4-methoxyphenyl)-2-oxochromen-7-yl] trifluoromethanesulfonate
CID 86657006
3-(3,4-dimethoxyphenyl)-7-(2-methylprop-2-enoxy)chromen-2-one
CID 1424965
3-(4-methoxyphenyl)-2-oxochromene-7-carbonitrile
CID 124928122
3-phenyl-7-[(E)-3-phenylprop-2-enoxy]chromen-2-one
CID 2062832
2-[3-(4-chlorophenyl)-2-oxochromen-7-yl]oxyacetic acid
CID 1383018
2-[3-(4-fluorophenyl)-2-oxochromen-7-yl]oxyacetic acid
CID 1382977

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-2-one?
The IUPAC name of 3-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-2-one (CID 1424918) is 3-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-2-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-2-one?
The canonical SMILES for 3-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-2-one is COc1ccc(-c2cc3ccc(OCC=C(C)C)cc3oc2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-2-one?
The InChIKey is UYKBASUQNOPBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4/c1-14(2)10-11-24-18-9-6-16-12-19(21(22)25-20(16)13-18)15-4-7-17(23-3)8-5-15/h4-10,12-13H,11H2,1-3H3.
What are the key properties of 3-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-2-one?
3-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-2-one has a molecular weight of 336.39 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-2-one is sourced from PubChem (CID 1424918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).