7-(1-butylcyclopentyl)-5-methoxy-3-(2-methoxyphenyl)chromen-2-one

C26H30O4 — CID 164611234

IUPAC7-(1-butylcyclopentyl)-5-methoxy-3-(2-methoxyphenyl)chromen-2-one
SMILESCCCCC1(c2cc(OC)c3cc(-c4ccccc4OC)c(=O)oc3c2)CCCC1
InChIInChI=1S/C26H30O4/c1-4-5-12-26(13-8-9-14-26)18-15-23(29-3)21-17-20(25(27)30-24(21)16-18)19-10-6-7-11-22(19)28-2/h6-7,10-11,15-17H,4-5,8-9,12-14H2,1-3H3
InChIKeyURFRZPICTVFLHE-UHFFFAOYSA-N
MW406.52 g/mol
LogP6.48
Rot. Bonds7

About 7-(1-butylcyclopentyl)-5-methoxy-3-(2-methoxyphenyl)chromen-2-one

7-(1-butylcyclopentyl)-5-methoxy-3-(2-methoxyphenyl)chromen-2-one (PubChem CID 164611234) has the molecular formula C26H30O4 and a molecular weight of 406.52 g/mol. Its IUPAC name is 7-(1-butylcyclopentyl)-5-methoxy-3-(2-methoxyphenyl)chromen-2-one.

Molecular Properties

Compound Name7-(1-butylcyclopentyl)-5-methoxy-3-(2-methoxyphenyl)chromen-2-one
PubChem CID164611234
Molecular FormulaC26H30O4
Molecular Weight406.52 g/mol
Exact Mass406.21
IUPAC Name7-(1-butylcyclopentyl)-5-methoxy-3-(2-methoxyphenyl)chromen-2-one
SMILESCCCCC1(c2cc(OC)c3cc(-c4ccccc4OC)c(=O)oc3c2)CCCC1
InChIInChI=1S/C26H30O4/c1-4-5-12-26(13-8-9-14-26)18-15-23(29-3)21-17-20(25(27)30-24(21)16-18)19-10-6-7-11-22(19)28-2/h6-7,10-11,15-17H,4-5,8-9,12-14H2,1-3H3
InChIKeyURFRZPICTVFLHE-UHFFFAOYSA-N
XLogP6.48
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.52
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(1-butylcyclopentyl)-5-methoxy-3-(2-methoxyphenyl)chromen-2-one?
The IUPAC name of 7-(1-butylcyclopentyl)-5-methoxy-3-(2-methoxyphenyl)chromen-2-one (CID 164611234) is 7-(1-butylcyclopentyl)-5-methoxy-3-(2-methoxyphenyl)chromen-2-one.
What is the SMILES notation for 7-(1-butylcyclopentyl)-5-methoxy-3-(2-methoxyphenyl)chromen-2-one?
The canonical SMILES for 7-(1-butylcyclopentyl)-5-methoxy-3-(2-methoxyphenyl)chromen-2-one is CCCCC1(c2cc(OC)c3cc(-c4ccccc4OC)c(=O)oc3c2)CCCC1.
What is the InChIKey of 7-(1-butylcyclopentyl)-5-methoxy-3-(2-methoxyphenyl)chromen-2-one?
The InChIKey is URFRZPICTVFLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O4/c1-4-5-12-26(13-8-9-14-26)18-15-23(29-3)21-17-20(25(27)30-24(21)16-18)19-10-6-7-11-22(19)28-2/h6-7,10-11,15-17H,4-5,8-9,12-14H2,1-3H3.
What are the key properties of 7-(1-butylcyclopentyl)-5-methoxy-3-(2-methoxyphenyl)chromen-2-one?
7-(1-butylcyclopentyl)-5-methoxy-3-(2-methoxyphenyl)chromen-2-one has a molecular weight of 406.52 g/mol, XLogP of 6.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-butylcyclopentyl)-5-methoxy-3-(2-methoxyphenyl)chromen-2-one is sourced from PubChem (CID 164611234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).