6-(3-phenylprop-2-enyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

C20H20O — CID 76995964

IUPAC6-(3-phenylprop-2-enyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
SMILESO=C1c2ccccc2CCCC1CC=Cc1ccccc1
InChIInChI=1S/C20H20O/c21-20-18(13-6-10-16-8-2-1-3-9-16)14-7-12-17-11-4-5-15-19(17)20/h1-6,8-11,15,18H,7,12-14H2
InChIKeyXUTGYXCZZVVFGL-UHFFFAOYSA-N
MW276.38 g/mol
LogP4.93
Rot. Bonds3

About 6-(3-phenylprop-2-enyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

6-(3-phenylprop-2-enyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (PubChem CID 76995964) has the molecular formula C20H20O and a molecular weight of 276.38 g/mol. Its IUPAC name is 6-(3-phenylprop-2-enyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one.

Molecular Properties

Compound Name6-(3-phenylprop-2-enyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
PubChem CID76995964
Molecular FormulaC20H20O
Molecular Weight276.38 g/mol
Exact Mass276.15
IUPAC Name6-(3-phenylprop-2-enyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
SMILESO=C1c2ccccc2CCCC1CC=Cc1ccccc1
InChIInChI=1S/C20H20O/c21-20-18(13-6-10-16-8-2-1-3-9-16)14-7-12-17-11-4-5-15-19(17)20/h1-6,8-11,15,18H,7,12-14H2
InChIKeyXUTGYXCZZVVFGL-UHFFFAOYSA-N
XLogP4.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6-(2-cyclopropylethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 79429311
6-(3-phenylprop-2-ynyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 62339021
6-[(3-methyl-2-pyridinyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 115982189
6-[(3,4-dichlorophenyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 63399294
6-(2-methylidenebutyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 66047163
6-[(1-benzylpiperidin-4-yl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 10617670
6-[(E)-3-phenylprop-2-enyl]cyclohex-2-en-1-one
CID 155146759
(2S)-2-but-2-enyl-2,3-dihydroinden-1-one
CID 67713890
(2R)-2-(2-methylpropyl)-3,4-dihydro-2H-naphthalen-1-one
CID 14921451
[(E)-3-cyclohexylprop-1-enyl]benzene
CID 22325167
1-[(E)-3-phenylprop-2-enyl]-1,2,3,4-tetrahydrochrysene
CID 174369530
6-deuterio-6-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one
CID 11105878

Frequently Asked Questions

What is the IUPAC name of 6-(3-phenylprop-2-enyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The IUPAC name of 6-(3-phenylprop-2-enyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (CID 76995964) is 6-(3-phenylprop-2-enyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one.
What is the SMILES notation for 6-(3-phenylprop-2-enyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The canonical SMILES for 6-(3-phenylprop-2-enyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one is O=C1c2ccccc2CCCC1CC=Cc1ccccc1.
What is the InChIKey of 6-(3-phenylprop-2-enyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The InChIKey is XUTGYXCZZVVFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O/c21-20-18(13-6-10-16-8-2-1-3-9-16)14-7-12-17-11-4-5-15-19(17)20/h1-6,8-11,15,18H,7,12-14H2.
What are the key properties of 6-(3-phenylprop-2-enyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
6-(3-phenylprop-2-enyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one has a molecular weight of 276.38 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-phenylprop-2-enyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one is sourced from PubChem (CID 76995964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).