3-(4-butoxyphenyl)-7-(3-hydroxy-2,2-dimethylpropoxy)chromen-2-one

C24H28O5 — CID 155262604

IUPAC3-(4-butoxyphenyl)-7-(3-hydroxy-2,2-dimethylpropoxy)chromen-2-one
SMILESCCCCOc1ccc(-c2cc3ccc(OCC(C)(C)CO)cc3oc2=O)cc1
InChIInChI=1S/C24H28O5/c1-4-5-12-27-19-9-6-17(7-10-19)21-13-18-8-11-20(14-22(18)29-23(21)26)28-16-24(2,3)15-25/h6-11,13-14,25H,4-5,12,15-16H2,1-3H3
InChIKeyXAPWITSENJHUHP-UHFFFAOYSA-N
MW396.48 g/mol
LogP5.04
Rot. Bonds9

About 3-(4-butoxyphenyl)-7-(3-hydroxy-2,2-dimethylpropoxy)chromen-2-one

3-(4-butoxyphenyl)-7-(3-hydroxy-2,2-dimethylpropoxy)chromen-2-one (PubChem CID 155262604) has the molecular formula C24H28O5 and a molecular weight of 396.48 g/mol. Its IUPAC name is 3-(4-butoxyphenyl)-7-(3-hydroxy-2,2-dimethylpropoxy)chromen-2-one.

Molecular Properties

Compound Name3-(4-butoxyphenyl)-7-(3-hydroxy-2,2-dimethylpropoxy)chromen-2-one
PubChem CID155262604
Molecular FormulaC24H28O5
Molecular Weight396.48 g/mol
Exact Mass396.19
IUPAC Name3-(4-butoxyphenyl)-7-(3-hydroxy-2,2-dimethylpropoxy)chromen-2-one
SMILESCCCCOc1ccc(-c2cc3ccc(OCC(C)(C)CO)cc3oc2=O)cc1
InChIInChI=1S/C24H28O5/c1-4-5-12-27-19-9-6-17(7-10-19)21-13-18-8-11-20(14-22(18)29-23(21)26)28-16-24(2,3)15-25/h6-11,13-14,25H,4-5,12,15-16H2,1-3H3
InChIKeyXAPWITSENJHUHP-UHFFFAOYSA-N
XLogP5.04
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.48
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-butoxyphenyl)-7-(hydroxymethoxy)chromen-2-one
CID 126606414
[3-(4-butoxyphenyl)-2-oxochromen-7-yl]oxymethyl propanoate
CID 153303627
[3-(4-hexoxyphenyl)-2-oxochromen-7-yl] propanoate
CID 143982034
[2-oxo-3-(4-pentylphenyl)chromen-7-yl]oxymethyl 2-methylpropanoate
CID 153303633
3-acetyl-7-butoxychromen-2-one
CID 166072598
[2-oxo-3-(4-pentylphenyl)chromen-7-yl] acetate
CID 126596683
7-[3-(dimethylamino)propoxy]-3-pyridin-4-ylchromen-2-one
CID 23618487
3-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-2-one
CID 1424918
7-octoxy-2-oxochromene-3-carboxylic acid
CID 21182395
4-(6-butoxy-1-benzofuran-2-yl)benzaldehyde
CID 59595900
7-methoxy-3-(4-methylphenyl)chromen-2-one
CID 73211962
2-[3-(4-fluorophenyl)-2-oxochromen-7-yl]oxyacetic acid
CID 1382977

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxyphenyl)-7-(3-hydroxy-2,2-dimethylpropoxy)chromen-2-one?
The IUPAC name of 3-(4-butoxyphenyl)-7-(3-hydroxy-2,2-dimethylpropoxy)chromen-2-one (CID 155262604) is 3-(4-butoxyphenyl)-7-(3-hydroxy-2,2-dimethylpropoxy)chromen-2-one.
What is the SMILES notation for 3-(4-butoxyphenyl)-7-(3-hydroxy-2,2-dimethylpropoxy)chromen-2-one?
The canonical SMILES for 3-(4-butoxyphenyl)-7-(3-hydroxy-2,2-dimethylpropoxy)chromen-2-one is CCCCOc1ccc(-c2cc3ccc(OCC(C)(C)CO)cc3oc2=O)cc1.
What is the InChIKey of 3-(4-butoxyphenyl)-7-(3-hydroxy-2,2-dimethylpropoxy)chromen-2-one?
The InChIKey is XAPWITSENJHUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O5/c1-4-5-12-27-19-9-6-17(7-10-19)21-13-18-8-11-20(14-22(18)29-23(21)26)28-16-24(2,3)15-25/h6-11,13-14,25H,4-5,12,15-16H2,1-3H3.
What are the key properties of 3-(4-butoxyphenyl)-7-(3-hydroxy-2,2-dimethylpropoxy)chromen-2-one?
3-(4-butoxyphenyl)-7-(3-hydroxy-2,2-dimethylpropoxy)chromen-2-one has a molecular weight of 396.48 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxyphenyl)-7-(3-hydroxy-2,2-dimethylpropoxy)chromen-2-one is sourced from PubChem (CID 155262604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).