1-cyclohepta-1,4,6-trien-1-yl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione

C21H22O2 — CID 144689388

IUPAC1-cyclohepta-1,4,6-trien-1-yl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
SMILESO=C(CCC(=O)c1ccc2c(c1)CCCC2)C1=CCC=CC=C1
InChIInChI=1S/C21H22O2/c22-20(17-8-3-1-2-4-9-17)13-14-21(23)19-12-11-16-7-5-6-10-18(16)15-19/h1-3,8-9,11-12,15H,4-7,10,13-14H2
InChIKeyNTOGMBAMXVNWSZ-UHFFFAOYSA-N
MW306.40 g/mol
LogP4.54
Rot. Bonds5

About 1-cyclohepta-1,4,6-trien-1-yl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione

1-cyclohepta-1,4,6-trien-1-yl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione (PubChem CID 144689388) has the molecular formula C21H22O2 and a molecular weight of 306.40 g/mol. Its IUPAC name is 1-cyclohepta-1,4,6-trien-1-yl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-cyclohepta-1,4,6-trien-1-yl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
PubChem CID144689388
Molecular FormulaC21H22O2
Molecular Weight306.40 g/mol
Exact Mass306.16
IUPAC Name1-cyclohepta-1,4,6-trien-1-yl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
SMILESO=C(CCC(=O)c1ccc2c(c1)CCCC2)C1=CCC=CC=C1
InChIInChI=1S/C21H22O2/c22-20(17-8-3-1-2-4-9-17)13-14-21(23)19-12-11-16-7-5-6-10-18(16)15-19/h1-3,8-9,11-12,15H,4-7,10,13-14H2
InChIKeyNTOGMBAMXVNWSZ-UHFFFAOYSA-N
XLogP4.54
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-cyclohepta-1,4,6-trien-1-yl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-dimethyl-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 82121263
1-(2,3-dihydro-1H-inden-5-yl)-4-phenylbutane-1,4-dione
CID 90371119
4-amino-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-1-one
CID 82341441
1-(aziridin-1-yl)-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione
CID 82117888
1-(5,6,7,8-tetrahydronaphthalen-2-yl)nonan-1-one
CID 65449682
N-tert-butyl-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide
CID 94282659
1-(2-fluorocyclohepta-1,5-dien-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
CID 138480483
3-[methyl-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]propanoic acid
CID 82136249
1-(2,3-dihydro-1H-inden-5-yl)-3-methylbutan-1-one
CID 43161092
2-methylsulfanyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 116830081
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
CID 46811350
N-(2,4-difluorophenyl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 9165021

Frequently Asked Questions

What is the IUPAC name of 1-cyclohepta-1,4,6-trien-1-yl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione?
The IUPAC name of 1-cyclohepta-1,4,6-trien-1-yl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione (CID 144689388) is 1-cyclohepta-1,4,6-trien-1-yl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione.
What is the SMILES notation for 1-cyclohepta-1,4,6-trien-1-yl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione?
The canonical SMILES for 1-cyclohepta-1,4,6-trien-1-yl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione is O=C(CCC(=O)c1ccc2c(c1)CCCC2)C1=CCC=CC=C1.
What is the InChIKey of 1-cyclohepta-1,4,6-trien-1-yl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione?
The InChIKey is NTOGMBAMXVNWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O2/c22-20(17-8-3-1-2-4-9-17)13-14-21(23)19-12-11-16-7-5-6-10-18(16)15-19/h1-3,8-9,11-12,15H,4-7,10,13-14H2.
What are the key properties of 1-cyclohepta-1,4,6-trien-1-yl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione?
1-cyclohepta-1,4,6-trien-1-yl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione has a molecular weight of 306.40 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohepta-1,4,6-trien-1-yl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione is sourced from PubChem (CID 144689388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).