3-(2,5-dimethoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-2-one

C22H22O5 — CID 4966436

IUPAC3-(2,5-dimethoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-2-one
SMILESCOc1ccc(OC)c(-c2cc3ccc(OCC=C(C)C)cc3oc2=O)c1
InChIInChI=1S/C22H22O5/c1-14(2)9-10-26-17-6-5-15-11-19(22(23)27-21(15)13-17)18-12-16(24-3)7-8-20(18)25-4/h5-9,11-13H,10H2,1-4H3
InChIKeyOWMITHXXHWYJDW-UHFFFAOYSA-N
MW366.41 g/mol
LogP4.82
Rot. Bonds6

About 3-(2,5-dimethoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-2-one

3-(2,5-dimethoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-2-one (PubChem CID 4966436) has the molecular formula C22H22O5 and a molecular weight of 366.41 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-2-one.

Molecular Properties

Compound Name3-(2,5-dimethoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-2-one
PubChem CID4966436
Molecular FormulaC22H22O5
Molecular Weight366.41 g/mol
Exact Mass366.15
IUPAC Name3-(2,5-dimethoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-2-one
SMILESCOc1ccc(OC)c(-c2cc3ccc(OCC=C(C)C)cc3oc2=O)c1
InChIInChI=1S/C22H22O5/c1-14(2)9-10-26-17-6-5-15-11-19(22(23)27-21(15)13-17)18-12-16(24-3)7-8-20(18)25-4/h5-9,11-13H,10H2,1-4H3
InChIKeyOWMITHXXHWYJDW-UHFFFAOYSA-N
XLogP4.82
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-2-one
CID 1424918
[3-(2,5-dimethoxyphenyl)-2-oxochromen-7-yl] 2,6-dimethoxybenzoate
CID 4838182
3-(2-hydroxy-5-methoxyphenyl)-7-methoxychromen-2-one
CID 156776464
3-(3,4-dimethoxyphenyl)-7-(2-methylprop-2-enoxy)chromen-2-one
CID 1424965
7-methoxy-3-(3,4,5-trimethoxyphenyl)chromen-2-one
CID 155816497
7-methoxy-3-(4-methylphenyl)chromen-2-one
CID 73211962
7-(3-methylbut-2-enoxy)-3-(C-methyl-N-phenylmethoxycarbonimidoyl)chromen-2-one
CID 123265462
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one;7-(3-methylbut-2-enoxy)chromen-2-one
CID 145196276
3-(3-hydroxy-4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-4-one
CID 13467712
[3-(2,4-dimethoxyphenyl)-2-oxochromen-7-yl] cyclopropanecarboxylate
CID 4964484
3-(4-bromophenyl)-7-methoxychromen-2-one
CID 688900
3-(2,5-dimethoxyphenyl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
CID 6235877

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-2-one?
The IUPAC name of 3-(2,5-dimethoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-2-one (CID 4966436) is 3-(2,5-dimethoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-2-one.
What is the SMILES notation for 3-(2,5-dimethoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-2-one?
The canonical SMILES for 3-(2,5-dimethoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-2-one is COc1ccc(OC)c(-c2cc3ccc(OCC=C(C)C)cc3oc2=O)c1.
What is the InChIKey of 3-(2,5-dimethoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-2-one?
The InChIKey is OWMITHXXHWYJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O5/c1-14(2)9-10-26-17-6-5-15-11-19(22(23)27-21(15)13-17)18-12-16(24-3)7-8-20(18)25-4/h5-9,11-13H,10H2,1-4H3.
What are the key properties of 3-(2,5-dimethoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-2-one?
3-(2,5-dimethoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-2-one has a molecular weight of 366.41 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-2-one is sourced from PubChem (CID 4966436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).