3-(4-butoxyphenyl)-7-(hydroxymethoxy)chromen-2-one

C20H20O5 — CID 126606414

IUPAC3-(4-butoxyphenyl)-7-(hydroxymethoxy)chromen-2-one
SMILESCCCCOc1ccc(-c2cc3ccc(OCO)cc3oc2=O)cc1
InChIInChI=1S/C20H20O5/c1-2-3-10-23-16-7-4-14(5-8-16)18-11-15-6-9-17(24-13-21)12-19(15)25-20(18)22/h4-9,11-12,21H,2-3,10,13H2,1H3
InChIKeyMHAITGZPSZYLKQ-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.97
Rot. Bonds7

About 3-(4-butoxyphenyl)-7-(hydroxymethoxy)chromen-2-one

3-(4-butoxyphenyl)-7-(hydroxymethoxy)chromen-2-one (PubChem CID 126606414) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-(4-butoxyphenyl)-7-(hydroxymethoxy)chromen-2-one.

Molecular Properties

Compound Name3-(4-butoxyphenyl)-7-(hydroxymethoxy)chromen-2-one
PubChem CID126606414
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Name3-(4-butoxyphenyl)-7-(hydroxymethoxy)chromen-2-one
SMILESCCCCOc1ccc(-c2cc3ccc(OCO)cc3oc2=O)cc1
InChIInChI=1S/C20H20O5/c1-2-3-10-23-16-7-4-14(5-8-16)18-11-15-6-9-17(24-13-21)12-19(15)25-20(18)22/h4-9,11-12,21H,2-3,10,13H2,1H3
InChIKeyMHAITGZPSZYLKQ-UHFFFAOYSA-N
XLogP3.97
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.97
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[3-(4-butoxyphenyl)-2-oxochromen-7-yl]oxymethyl propanoate
CID 153303627
3-(4-butoxyphenyl)-7-(3-hydroxy-2,2-dimethylpropoxy)chromen-2-one
CID 155262604
[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
2-[3-(4-fluorophenyl)-2-oxochromen-7-yl]oxyacetic acid
CID 1382977
7-[3-(dimethylamino)propoxy]-3-pyridin-4-ylchromen-2-one
CID 23618487
2-[3-(4-fluorophenyl)-2-oxochromen-7-yl]oxyacetamide
CID 1253105
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

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxyphenyl)-7-(hydroxymethoxy)chromen-2-one?
The IUPAC name of 3-(4-butoxyphenyl)-7-(hydroxymethoxy)chromen-2-one (CID 126606414) is 3-(4-butoxyphenyl)-7-(hydroxymethoxy)chromen-2-one.
What is the SMILES notation for 3-(4-butoxyphenyl)-7-(hydroxymethoxy)chromen-2-one?
The canonical SMILES for 3-(4-butoxyphenyl)-7-(hydroxymethoxy)chromen-2-one is CCCCOc1ccc(-c2cc3ccc(OCO)cc3oc2=O)cc1.
What is the InChIKey of 3-(4-butoxyphenyl)-7-(hydroxymethoxy)chromen-2-one?
The InChIKey is MHAITGZPSZYLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O5/c1-2-3-10-23-16-7-4-14(5-8-16)18-11-15-6-9-17(24-13-21)12-19(15)25-20(18)22/h4-9,11-12,21H,2-3,10,13H2,1H3.
What are the key properties of 3-(4-butoxyphenyl)-7-(hydroxymethoxy)chromen-2-one?
3-(4-butoxyphenyl)-7-(hydroxymethoxy)chromen-2-one has a molecular weight of 340.38 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxyphenyl)-7-(hydroxymethoxy)chromen-2-one is sourced from PubChem (CID 126606414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).