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

C27H32O4 — CID 70678102

IUPAC7-(1-butylcyclopentyl)-5-methoxy-3-[(2-methoxyphenyl)methyl]chromen-2-one
SMILESCCCCC1(c2cc(OC)c3cc(Cc4ccccc4OC)c(=O)oc3c2)CCCC1
InChIInChI=1S/C27H32O4/c1-4-5-12-27(13-8-9-14-27)21-17-24(30-3)22-16-20(26(28)31-25(22)18-21)15-19-10-6-7-11-23(19)29-2/h6-7,10-11,16-18H,4-5,8-9,12-15H2,1-3H3
InChIKeyJDYPQQKFCAAXRZ-UHFFFAOYSA-N
MW420.55 g/mol
LogP6.40
Rot. Bonds8

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

7-(1-butylcyclopentyl)-5-methoxy-3-[(2-methoxyphenyl)methyl]chromen-2-one (PubChem CID 70678102) has the molecular formula C27H32O4 and a molecular weight of 420.55 g/mol. Its IUPAC name is 7-(1-butylcyclopentyl)-5-methoxy-3-[(2-methoxyphenyl)methyl]chromen-2-one.

Molecular Properties

Compound Name7-(1-butylcyclopentyl)-5-methoxy-3-[(2-methoxyphenyl)methyl]chromen-2-one
PubChem CID70678102
Molecular FormulaC27H32O4
Molecular Weight420.55 g/mol
Exact Mass420.23
IUPAC Name7-(1-butylcyclopentyl)-5-methoxy-3-[(2-methoxyphenyl)methyl]chromen-2-one
SMILESCCCCC1(c2cc(OC)c3cc(Cc4ccccc4OC)c(=O)oc3c2)CCCC1
InChIInChI=1S/C27H32O4/c1-4-5-12-27(13-8-9-14-27)21-17-24(30-3)22-16-20(26(28)31-25(22)18-21)15-19-10-6-7-11-23(19)29-2/h6-7,10-11,16-18H,4-5,8-9,12-15H2,1-3H3
InChIKeyJDYPQQKFCAAXRZ-UHFFFAOYSA-N
XLogP6.40
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 56.40
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)methyl]chromen-2-one?
The IUPAC name of 7-(1-butylcyclopentyl)-5-methoxy-3-[(2-methoxyphenyl)methyl]chromen-2-one (CID 70678102) is 7-(1-butylcyclopentyl)-5-methoxy-3-[(2-methoxyphenyl)methyl]chromen-2-one.
What is the SMILES notation for 7-(1-butylcyclopentyl)-5-methoxy-3-[(2-methoxyphenyl)methyl]chromen-2-one?
The canonical SMILES for 7-(1-butylcyclopentyl)-5-methoxy-3-[(2-methoxyphenyl)methyl]chromen-2-one is CCCCC1(c2cc(OC)c3cc(Cc4ccccc4OC)c(=O)oc3c2)CCCC1.
What is the InChIKey of 7-(1-butylcyclopentyl)-5-methoxy-3-[(2-methoxyphenyl)methyl]chromen-2-one?
The InChIKey is JDYPQQKFCAAXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O4/c1-4-5-12-27(13-8-9-14-27)21-17-24(30-3)22-16-20(26(28)31-25(22)18-21)15-19-10-6-7-11-23(19)29-2/h6-7,10-11,16-18H,4-5,8-9,12-15H2,1-3H3.
What are the key properties of 7-(1-butylcyclopentyl)-5-methoxy-3-[(2-methoxyphenyl)methyl]chromen-2-one?
7-(1-butylcyclopentyl)-5-methoxy-3-[(2-methoxyphenyl)methyl]chromen-2-one has a molecular weight of 420.55 g/mol, XLogP of 6.40, 8 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)methyl]chromen-2-one is sourced from PubChem (CID 70678102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).