7-(1-butylcyclohexyl)-5-methoxy-3-(pyridin-3-ylmethyl)chromen-2-one

C26H31NO3 — CID 138453558

IUPAC7-(1-butylcyclohexyl)-5-methoxy-3-(pyridin-3-ylmethyl)chromen-2-one
SMILESCCCCC1(c2cc(OC)c3cc(Cc4cccnc4)c(=O)oc3c2)CCCCC1
InChIInChI=1S/C26H31NO3/c1-3-4-10-26(11-6-5-7-12-26)21-16-23(29-2)22-15-20(25(28)30-24(22)17-21)14-19-9-8-13-27-18-19/h8-9,13,15-18H,3-7,10-12,14H2,1-2H3
InChIKeyWLARPCSIGDFHLM-UHFFFAOYSA-N
MW405.54 g/mol
LogP6.18
Rot. Bonds7

About 7-(1-butylcyclohexyl)-5-methoxy-3-(pyridin-3-ylmethyl)chromen-2-one

7-(1-butylcyclohexyl)-5-methoxy-3-(pyridin-3-ylmethyl)chromen-2-one (PubChem CID 138453558) has the molecular formula C26H31NO3 and a molecular weight of 405.54 g/mol. Its IUPAC name is 7-(1-butylcyclohexyl)-5-methoxy-3-(pyridin-3-ylmethyl)chromen-2-one.

Molecular Properties

Compound Name7-(1-butylcyclohexyl)-5-methoxy-3-(pyridin-3-ylmethyl)chromen-2-one
PubChem CID138453558
Molecular FormulaC26H31NO3
Molecular Weight405.54 g/mol
Exact Mass405.23
IUPAC Name7-(1-butylcyclohexyl)-5-methoxy-3-(pyridin-3-ylmethyl)chromen-2-one
SMILESCCCCC1(c2cc(OC)c3cc(Cc4cccnc4)c(=O)oc3c2)CCCCC1
InChIInChI=1S/C26H31NO3/c1-3-4-10-26(11-6-5-7-12-26)21-16-23(29-2)22-15-20(25(28)30-24(22)17-21)14-19-9-8-13-27-18-19/h8-9,13,15-18H,3-7,10-12,14H2,1-2H3
InChIKeyWLARPCSIGDFHLM-UHFFFAOYSA-N
XLogP6.18
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 56.18
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-butylcyclohexyl)-5-methoxy-3-(pyridin-3-ylmethyl)chromen-2-one?
The IUPAC name of 7-(1-butylcyclohexyl)-5-methoxy-3-(pyridin-3-ylmethyl)chromen-2-one (CID 138453558) is 7-(1-butylcyclohexyl)-5-methoxy-3-(pyridin-3-ylmethyl)chromen-2-one.
What is the SMILES notation for 7-(1-butylcyclohexyl)-5-methoxy-3-(pyridin-3-ylmethyl)chromen-2-one?
The canonical SMILES for 7-(1-butylcyclohexyl)-5-methoxy-3-(pyridin-3-ylmethyl)chromen-2-one is CCCCC1(c2cc(OC)c3cc(Cc4cccnc4)c(=O)oc3c2)CCCCC1.
What is the InChIKey of 7-(1-butylcyclohexyl)-5-methoxy-3-(pyridin-3-ylmethyl)chromen-2-one?
The InChIKey is WLARPCSIGDFHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO3/c1-3-4-10-26(11-6-5-7-12-26)21-16-23(29-2)22-15-20(25(28)30-24(22)17-21)14-19-9-8-13-27-18-19/h8-9,13,15-18H,3-7,10-12,14H2,1-2H3.
What are the key properties of 7-(1-butylcyclohexyl)-5-methoxy-3-(pyridin-3-ylmethyl)chromen-2-one?
7-(1-butylcyclohexyl)-5-methoxy-3-(pyridin-3-ylmethyl)chromen-2-one has a molecular weight of 405.54 g/mol, XLogP of 6.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-butylcyclohexyl)-5-methoxy-3-(pyridin-3-ylmethyl)chromen-2-one is sourced from PubChem (CID 138453558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).