7-(1-butylpiperidin-4-yl)oxy-3,4-dimethylchromen-2-one

C20H27NO3 — CID 155531445

IUPAC7-(1-butylpiperidin-4-yl)oxy-3,4-dimethylchromen-2-one
SMILESCCCCN1CCC(Oc2ccc3c(C)c(C)c(=O)oc3c2)CC1
InChIInChI=1S/C20H27NO3/c1-4-5-10-21-11-8-16(9-12-21)23-17-6-7-18-14(2)15(3)20(22)24-19(18)13-17/h6-7,13,16H,4-5,8-12H2,1-3H3
InChIKeyQHAPMVPRWPFYPM-UHFFFAOYSA-N
MW329.44 g/mol
LogP4.05
Rot. Bonds5

About 7-(1-butylpiperidin-4-yl)oxy-3,4-dimethylchromen-2-one

7-(1-butylpiperidin-4-yl)oxy-3,4-dimethylchromen-2-one (PubChem CID 155531445) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is 7-(1-butylpiperidin-4-yl)oxy-3,4-dimethylchromen-2-one.

Molecular Properties

Compound Name7-(1-butylpiperidin-4-yl)oxy-3,4-dimethylchromen-2-one
PubChem CID155531445
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name7-(1-butylpiperidin-4-yl)oxy-3,4-dimethylchromen-2-one
SMILESCCCCN1CCC(Oc2ccc3c(C)c(C)c(=O)oc3c2)CC1
InChIInChI=1S/C20H27NO3/c1-4-5-10-21-11-8-16(9-12-21)23-17-6-7-18-14(2)15(3)20(22)24-19(18)13-17/h6-7,13,16H,4-5,8-12H2,1-3H3
InChIKeyQHAPMVPRWPFYPM-UHFFFAOYSA-N
XLogP4.05
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 54.05
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-butylpiperidin-4-yl)oxy-3,4-dimethylchromen-2-one?
The IUPAC name of 7-(1-butylpiperidin-4-yl)oxy-3,4-dimethylchromen-2-one (CID 155531445) is 7-(1-butylpiperidin-4-yl)oxy-3,4-dimethylchromen-2-one.
What is the SMILES notation for 7-(1-butylpiperidin-4-yl)oxy-3,4-dimethylchromen-2-one?
The canonical SMILES for 7-(1-butylpiperidin-4-yl)oxy-3,4-dimethylchromen-2-one is CCCCN1CCC(Oc2ccc3c(C)c(C)c(=O)oc3c2)CC1.
What is the InChIKey of 7-(1-butylpiperidin-4-yl)oxy-3,4-dimethylchromen-2-one?
The InChIKey is QHAPMVPRWPFYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3/c1-4-5-10-21-11-8-16(9-12-21)23-17-6-7-18-14(2)15(3)20(22)24-19(18)13-17/h6-7,13,16H,4-5,8-12H2,1-3H3.
What are the key properties of 7-(1-butylpiperidin-4-yl)oxy-3,4-dimethylchromen-2-one?
7-(1-butylpiperidin-4-yl)oxy-3,4-dimethylchromen-2-one has a molecular weight of 329.44 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-butylpiperidin-4-yl)oxy-3,4-dimethylchromen-2-one is sourced from PubChem (CID 155531445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).