2-heptyl-2-phenyl-3H-chromen-4-one

C22H26O2 — CID 174261212

IUPAC2-heptyl-2-phenyl-3H-chromen-4-one
SMILESCCCCCCCC1(c2ccccc2)CC(=O)c2ccccc2O1
InChIInChI=1S/C22H26O2/c1-2-3-4-5-11-16-22(18-12-7-6-8-13-18)17-20(23)19-14-9-10-15-21(19)24-22/h6-10,12-15H,2-5,11,16-17H2,1H3
InChIKeyXUKRBWJPBHHNTO-UHFFFAOYSA-N
MW322.45 g/mol
LogP5.91
Rot. Bonds7

About 2-heptyl-2-phenyl-3H-chromen-4-one

2-heptyl-2-phenyl-3H-chromen-4-one (PubChem CID 174261212) has the molecular formula C22H26O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is 2-heptyl-2-phenyl-3H-chromen-4-one.

Molecular Properties

Compound Name2-heptyl-2-phenyl-3H-chromen-4-one
PubChem CID174261212
Molecular FormulaC22H26O2
Molecular Weight322.45 g/mol
Exact Mass322.19
IUPAC Name2-heptyl-2-phenyl-3H-chromen-4-one
SMILESCCCCCCCC1(c2ccccc2)CC(=O)c2ccccc2O1
InChIInChI=1S/C22H26O2/c1-2-3-4-5-11-16-22(18-12-7-6-8-13-18)17-20(23)19-14-9-10-15-21(19)24-22/h6-10,12-15H,2-5,11,16-17H2,1H3
InChIKeyXUKRBWJPBHHNTO-UHFFFAOYSA-N
XLogP5.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.45
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-heptyl-2-phenyl-3H-chromen-4-one?
The IUPAC name of 2-heptyl-2-phenyl-3H-chromen-4-one (CID 174261212) is 2-heptyl-2-phenyl-3H-chromen-4-one.
What is the SMILES notation for 2-heptyl-2-phenyl-3H-chromen-4-one?
The canonical SMILES for 2-heptyl-2-phenyl-3H-chromen-4-one is CCCCCCCC1(c2ccccc2)CC(=O)c2ccccc2O1.
What is the InChIKey of 2-heptyl-2-phenyl-3H-chromen-4-one?
The InChIKey is XUKRBWJPBHHNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O2/c1-2-3-4-5-11-16-22(18-12-7-6-8-13-18)17-20(23)19-14-9-10-15-21(19)24-22/h6-10,12-15H,2-5,11,16-17H2,1H3.
What are the key properties of 2-heptyl-2-phenyl-3H-chromen-4-one?
2-heptyl-2-phenyl-3H-chromen-4-one has a molecular weight of 322.45 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-2-phenyl-3H-chromen-4-one is sourced from PubChem (CID 174261212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).