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

C27H33NO3 — CID 14982966

IUPAC6-[6-(azepan-1-yl)hexoxy]-2-phenylchromen-4-one
SMILESO=c1cc(-c2ccccc2)oc2ccc(OCCCCCCN3CCCCCC3)cc12
InChIInChI=1S/C27H33NO3/c29-25-21-27(22-12-6-5-7-13-22)31-26-15-14-23(20-24(25)26)30-19-11-4-3-10-18-28-16-8-1-2-9-17-28/h5-7,12-15,20-21H,1-4,8-11,16-19H2
InChIKeyYRWAQBPKMXQEMV-UHFFFAOYSA-N
MW419.57 g/mol
LogP6.28
Rot. Bonds9

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

6-[6-(azepan-1-yl)hexoxy]-2-phenylchromen-4-one (PubChem CID 14982966) has the molecular formula C27H33NO3 and a molecular weight of 419.57 g/mol. Its IUPAC name is 6-[6-(azepan-1-yl)hexoxy]-2-phenylchromen-4-one.

Molecular Properties

Compound Name6-[6-(azepan-1-yl)hexoxy]-2-phenylchromen-4-one
PubChem CID14982966
Molecular FormulaC27H33NO3
Molecular Weight419.57 g/mol
Exact Mass419.25
IUPAC Name6-[6-(azepan-1-yl)hexoxy]-2-phenylchromen-4-one
SMILESO=c1cc(-c2ccccc2)oc2ccc(OCCCCCCN3CCCCCC3)cc12
InChIInChI=1S/C27H33NO3/c29-25-21-27(22-12-6-5-7-13-22)31-26-15-14-23(20-24(25)26)30-19-11-4-3-10-18-28-16-8-1-2-9-17-28/h5-7,12-15,20-21H,1-4,8-11,16-19H2
InChIKeyYRWAQBPKMXQEMV-UHFFFAOYSA-N
XLogP6.28
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 ≤ 56.28
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-(azepan-1-yl)hexoxy]-2-phenylchromen-4-one?
The IUPAC name of 6-[6-(azepan-1-yl)hexoxy]-2-phenylchromen-4-one (CID 14982966) is 6-[6-(azepan-1-yl)hexoxy]-2-phenylchromen-4-one.
What is the SMILES notation for 6-[6-(azepan-1-yl)hexoxy]-2-phenylchromen-4-one?
The canonical SMILES for 6-[6-(azepan-1-yl)hexoxy]-2-phenylchromen-4-one is O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCN3CCCCCC3)cc12.
What is the InChIKey of 6-[6-(azepan-1-yl)hexoxy]-2-phenylchromen-4-one?
The InChIKey is YRWAQBPKMXQEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO3/c29-25-21-27(22-12-6-5-7-13-22)31-26-15-14-23(20-24(25)26)30-19-11-4-3-10-18-28-16-8-1-2-9-17-28/h5-7,12-15,20-21H,1-4,8-11,16-19H2.
What are the key properties of 6-[6-(azepan-1-yl)hexoxy]-2-phenylchromen-4-one?
6-[6-(azepan-1-yl)hexoxy]-2-phenylchromen-4-one has a molecular weight of 419.57 g/mol, XLogP of 6.28, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(azepan-1-yl)hexoxy]-2-phenylchromen-4-one is sourced from PubChem (CID 14982966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).