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

C22H26O2 — CID 174261213

IUPAC2-heptyl-2-phenyl-4H-chromen-3-one
SMILESCCCCCCCC1(c2ccccc2)Oc2ccccc2CC1=O
InChIInChI=1S/C22H26O2/c1-2-3-4-5-11-16-22(19-13-7-6-8-14-19)21(23)17-18-12-9-10-15-20(18)24-22/h6-10,12-15H,2-5,11,16-17H2,1H3
InChIKeyGFTNAXQLHHUTDR-UHFFFAOYSA-N
MW322.45 g/mol
LogP5.45
Rot. Bonds7

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

2-heptyl-2-phenyl-4H-chromen-3-one (PubChem CID 174261213) has the molecular formula C22H26O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is 2-heptyl-2-phenyl-4H-chromen-3-one.

Molecular Properties

Compound Name2-heptyl-2-phenyl-4H-chromen-3-one
PubChem CID174261213
Molecular FormulaC22H26O2
Molecular Weight322.45 g/mol
Exact Mass322.19
IUPAC Name2-heptyl-2-phenyl-4H-chromen-3-one
SMILESCCCCCCCC1(c2ccccc2)Oc2ccccc2CC1=O
InChIInChI=1S/C22H26O2/c1-2-3-4-5-11-16-22(19-13-7-6-8-14-19)21(23)17-18-12-9-10-15-20(18)24-22/h6-10,12-15H,2-5,11,16-17H2,1H3
InChIKeyGFTNAXQLHHUTDR-UHFFFAOYSA-N
XLogP5.45
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 ≤ 55.45
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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Related Compounds

2-butyl-2-phenyl-4H-chromen-3-one
CID 175056331
2-heptyl-2-phenyl-3H-chromen-4-one
CID 174261212
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CID 23503882
11-undecyl-5H-benzo[d][1,3]benzodioxocine
CID 102512718
2,2-bis(methoxymethyl)-4H-chromen-3-one
CID 57163474
(3Z)-3-octylidene-4H-chromen-2-one
CID 101133440
3-octyl-2,4-dihydrochromene-3-carboxylic acid
CID 65406790
3-ethoxy-3-heptyl-4H-chromen-2-one
CID 59130038
2-octyl-1,3-dihydroindene-2-carboxylic acid
CID 65406419
12-nonyl-10-phenyl-11-oxatetracyclo[7.5.0.02,7.010,12]tetradeca-1(9),2,4,6,13-pentaene
CID 172719303
4-hydroxy-2-pentyl-2-phenyl-3H-pyran-6-one
CID 54687158
[(3S)-3-heptyl-2H-1,4-benzodioxin-3-yl]methanol
CID 124674979

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-2-phenyl-4H-chromen-3-one?
The IUPAC name of 2-heptyl-2-phenyl-4H-chromen-3-one (CID 174261213) is 2-heptyl-2-phenyl-4H-chromen-3-one.
What is the SMILES notation for 2-heptyl-2-phenyl-4H-chromen-3-one?
The canonical SMILES for 2-heptyl-2-phenyl-4H-chromen-3-one is CCCCCCCC1(c2ccccc2)Oc2ccccc2CC1=O.
What is the InChIKey of 2-heptyl-2-phenyl-4H-chromen-3-one?
The InChIKey is GFTNAXQLHHUTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O2/c1-2-3-4-5-11-16-22(19-13-7-6-8-14-19)21(23)17-18-12-9-10-15-20(18)24-22/h6-10,12-15H,2-5,11,16-17H2,1H3.
What are the key properties of 2-heptyl-2-phenyl-4H-chromen-3-one?
2-heptyl-2-phenyl-4H-chromen-3-one has a molecular weight of 322.45 g/mol, XLogP of 5.45, 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-4H-chromen-3-one is sourced from PubChem (CID 174261213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).