(7E)-5-butyl-7-(2-pyridin-2-ylethyl)-9,10-dihydro-5H-benzo[8]annulen-6-one

C23H27NO — CID 123309093

IUPAC(7E)-5-butyl-7-(2-pyridin-2-ylethyl)-9,10-dihydro-5H-benzo[8]annulen-6-one
SMILESCCCCC1C(=O)/C(CCc2ccccn2)=C\CCc2ccccc21
InChIInChI=1S/C23H27NO/c1-2-3-13-22-21-14-5-4-9-18(21)10-8-11-19(23(22)25)15-16-20-12-6-7-17-24-20/h4-7,9,11-12,14,17,22H,2-3,8,10,13,15-16H2,1H3/b19-11-
InChIKeyBCBBJVFGBUGDSD-ODLFYWEKSA-N
MW333.48 g/mol
LogP5.43
Rot. Bonds6

About (7E)-5-butyl-7-(2-pyridin-2-ylethyl)-9,10-dihydro-5H-benzo[8]annulen-6-one

(7E)-5-butyl-7-(2-pyridin-2-ylethyl)-9,10-dihydro-5H-benzo[8]annulen-6-one (PubChem CID 123309093) has the molecular formula C23H27NO and a molecular weight of 333.48 g/mol. Its IUPAC name is (7E)-5-butyl-7-(2-pyridin-2-ylethyl)-9,10-dihydro-5H-benzo[8]annulen-6-one.

Molecular Properties

Compound Name(7E)-5-butyl-7-(2-pyridin-2-ylethyl)-9,10-dihydro-5H-benzo[8]annulen-6-one
PubChem CID123309093
Molecular FormulaC23H27NO
Molecular Weight333.48 g/mol
Exact Mass333.21
IUPAC Name(7E)-5-butyl-7-(2-pyridin-2-ylethyl)-9,10-dihydro-5H-benzo[8]annulen-6-one
SMILESCCCCC1C(=O)/C(CCc2ccccn2)=C\CCc2ccccc21
InChIInChI=1S/C23H27NO/c1-2-3-13-22-21-14-5-4-9-18(21)10-8-11-19(23(22)25)15-16-20-12-6-7-17-24-20/h4-7,9,11-12,14,17,22H,2-3,8,10,13,15-16H2,1H3/b19-11-
InChIKeyBCBBJVFGBUGDSD-ODLFYWEKSA-N
XLogP5.43
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.48
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (7E)-5-butyl-7-(2-pyridin-2-ylethyl)-9,10-dihydro-5H-benzo[8]annulen-6-one with MolForge

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Related Compounds

2-(2-pyridin-2-ylethyl)-1,2,3,4-tetrahydronaphthalen-1-ol
CID 79423311
2-undecylpyridine
CID 66882765
2-tetradecylpyridine;hydrochloride
CID 45489746
chromium;2-pentylpyridine;hydrochloride
CID 175220071
2-hexadecylpyridine;hydrate
CID 141211108
4-pentyl-2,4-dihydro-1H-isoquinolin-3-one
CID 67082403
2-(2-pyridin-2-ylethyl)cyclohexan-1-one
CID 12813906
azanium;2-tetradecylpyridine;bromide
CID 157411341
2-[4-(3H-inden-1-yl)butyl]pyridine
CID 22758135
N-(2-pyridin-2-ylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 43193645
(2R)-N-methyl-N-(2-pyridin-2-ylethyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 26458421
2-butyl-1,2,3,4-tetrahydronaphthalen-1-ol
CID 10856608

Frequently Asked Questions

What is the IUPAC name of (7E)-5-butyl-7-(2-pyridin-2-ylethyl)-9,10-dihydro-5H-benzo[8]annulen-6-one?
The IUPAC name of (7E)-5-butyl-7-(2-pyridin-2-ylethyl)-9,10-dihydro-5H-benzo[8]annulen-6-one (CID 123309093) is (7E)-5-butyl-7-(2-pyridin-2-ylethyl)-9,10-dihydro-5H-benzo[8]annulen-6-one.
What is the SMILES notation for (7E)-5-butyl-7-(2-pyridin-2-ylethyl)-9,10-dihydro-5H-benzo[8]annulen-6-one?
The canonical SMILES for (7E)-5-butyl-7-(2-pyridin-2-ylethyl)-9,10-dihydro-5H-benzo[8]annulen-6-one is CCCCC1C(=O)/C(CCc2ccccn2)=C\CCc2ccccc21.
What is the InChIKey of (7E)-5-butyl-7-(2-pyridin-2-ylethyl)-9,10-dihydro-5H-benzo[8]annulen-6-one?
The InChIKey is BCBBJVFGBUGDSD-ODLFYWEKSA-N. The full InChI is InChI=1S/C23H27NO/c1-2-3-13-22-21-14-5-4-9-18(21)10-8-11-19(23(22)25)15-16-20-12-6-7-17-24-20/h4-7,9,11-12,14,17,22H,2-3,8,10,13,15-16H2,1H3/b19-11-.
What are the key properties of (7E)-5-butyl-7-(2-pyridin-2-ylethyl)-9,10-dihydro-5H-benzo[8]annulen-6-one?
(7E)-5-butyl-7-(2-pyridin-2-ylethyl)-9,10-dihydro-5H-benzo[8]annulen-6-one has a molecular weight of 333.48 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-5-butyl-7-(2-pyridin-2-ylethyl)-9,10-dihydro-5H-benzo[8]annulen-6-one is sourced from PubChem (CID 123309093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).