6-[6-(4-methylpiperidin-1-yl)hexoxy]-2-phenylchromen-4-one

C27H33NO3 — CID 14982968

IUPAC6-[6-(4-methylpiperidin-1-yl)hexoxy]-2-phenylchromen-4-one
SMILESCC1CCN(CCCCCCOc2ccc3oc(-c4ccccc4)cc(=O)c3c2)CC1
InChIInChI=1S/C27H33NO3/c1-21-13-16-28(17-14-21)15-7-2-3-8-18-30-23-11-12-26-24(19-23)25(29)20-27(31-26)22-9-5-4-6-10-22/h4-6,9-12,19-21H,2-3,7-8,13-18H2,1H3
InChIKeyINEIYXTWSFMWAQ-UHFFFAOYSA-N
MW419.57 g/mol
LogP6.13
Rot. Bonds9

About 6-[6-(4-methylpiperidin-1-yl)hexoxy]-2-phenylchromen-4-one

6-[6-(4-methylpiperidin-1-yl)hexoxy]-2-phenylchromen-4-one (PubChem CID 14982968) has the molecular formula C27H33NO3 and a molecular weight of 419.57 g/mol. Its IUPAC name is 6-[6-(4-methylpiperidin-1-yl)hexoxy]-2-phenylchromen-4-one.

Molecular Properties

Compound Name6-[6-(4-methylpiperidin-1-yl)hexoxy]-2-phenylchromen-4-one
PubChem CID14982968
Molecular FormulaC27H33NO3
Molecular Weight419.57 g/mol
Exact Mass419.25
IUPAC Name6-[6-(4-methylpiperidin-1-yl)hexoxy]-2-phenylchromen-4-one
SMILESCC1CCN(CCCCCCOc2ccc3oc(-c4ccccc4)cc(=O)c3c2)CC1
InChIInChI=1S/C27H33NO3/c1-21-13-16-28(17-14-21)15-7-2-3-8-18-30-23-11-12-26-24(19-23)25(29)20-27(31-26)22-9-5-4-6-10-22/h4-6,9-12,19-21H,2-3,7-8,13-18H2,1H3
InChIKeyINEIYXTWSFMWAQ-UHFFFAOYSA-N
XLogP6.13
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[6-(4-methylpiperidin-1-yl)hexoxy]-2-phenylchromen-4-one?
The IUPAC name of 6-[6-(4-methylpiperidin-1-yl)hexoxy]-2-phenylchromen-4-one (CID 14982968) is 6-[6-(4-methylpiperidin-1-yl)hexoxy]-2-phenylchromen-4-one.
What is the SMILES notation for 6-[6-(4-methylpiperidin-1-yl)hexoxy]-2-phenylchromen-4-one?
The canonical SMILES for 6-[6-(4-methylpiperidin-1-yl)hexoxy]-2-phenylchromen-4-one is CC1CCN(CCCCCCOc2ccc3oc(-c4ccccc4)cc(=O)c3c2)CC1.
What is the InChIKey of 6-[6-(4-methylpiperidin-1-yl)hexoxy]-2-phenylchromen-4-one?
The InChIKey is INEIYXTWSFMWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO3/c1-21-13-16-28(17-14-21)15-7-2-3-8-18-30-23-11-12-26-24(19-23)25(29)20-27(31-26)22-9-5-4-6-10-22/h4-6,9-12,19-21H,2-3,7-8,13-18H2,1H3.
What are the key properties of 6-[6-(4-methylpiperidin-1-yl)hexoxy]-2-phenylchromen-4-one?
6-[6-(4-methylpiperidin-1-yl)hexoxy]-2-phenylchromen-4-one has a molecular weight of 419.57 g/mol, XLogP of 6.13, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(4-methylpiperidin-1-yl)hexoxy]-2-phenylchromen-4-one is sourced from PubChem (CID 14982968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).