7-benzoyl-6-methoxy-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carbonitrile

C28H31NO4 — CID 75307858

IUPAC7-benzoyl-6-methoxy-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carbonitrile
SMILESCOC1=C(C(=O)c2ccccc2)C(=O)C2(CC=C(C)C)CC(C#N)CC1(CC=C(C)C)C2=O
InChIInChI=1S/C28H31NO4/c1-18(2)11-13-27-15-20(17-29)16-28(26(27)32,14-12-19(3)4)25(33-5)22(24(27)31)23(30)21-9-7-6-8-10-21/h6-12,20H,13-16H2,1-5H3
InChIKeyZSYVZVPIQZNCLP-UHFFFAOYSA-N
MW445.56 g/mol
LogP5.54
Rot. Bonds7

About 7-benzoyl-6-methoxy-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carbonitrile

7-benzoyl-6-methoxy-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carbonitrile (PubChem CID 75307858) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is 7-benzoyl-6-methoxy-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carbonitrile.

Molecular Properties

Compound Name7-benzoyl-6-methoxy-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carbonitrile
PubChem CID75307858
Molecular FormulaC28H31NO4
Molecular Weight445.56 g/mol
Exact Mass445.23
IUPAC Name7-benzoyl-6-methoxy-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carbonitrile
SMILESCOC1=C(C(=O)c2ccccc2)C(=O)C2(CC=C(C)C)CC(C#N)CC1(CC=C(C)C)C2=O
InChIInChI=1S/C28H31NO4/c1-18(2)11-13-27-15-20(17-29)16-28(26(27)32,14-12-19(3)4)25(33-5)22(24(27)31)23(30)21-9-7-6-8-10-21/h6-12,20H,13-16H2,1-5H3
InChIKeyZSYVZVPIQZNCLP-UHFFFAOYSA-N
XLogP5.54
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 7-benzoyl-6-methoxy-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carbonitrile 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

(1S,5S,7S)-3-benzoyl-4-methoxy-8,8-dimethyl-1,5-bis(3-methylbut-2-enyl)-7-(4,4,4-trifluorobutyl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 122197253
[2-acetyloxy-4-[(1R,5R,7R)-2-acetyloxy-8,8-dimethyl-1,5,7-tris(3-methylbut-2-enyl)-4,9-dioxobicyclo[3.3.1]non-2-ene-3-carbonyl]phenyl] acetate
CID 11966763
(1R,5S,7S)-3-[hydroxy(phenyl)methylidene]-5,6,6-trimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 162884041
(1R,3R,6S,8S,10S,12Z)-6-(2-hydroperoxypropan-2-yl)-12-[hydroxy(phenyl)methylidene]-3-methyl-1,10-bis(3-methylbut-2-enyl)-4,5-dioxatricyclo[8.3.1.03,8]tetradecane-11,13,14-trione
CID 177452391
8-benzoyl-5-methoxy-2,2-dimethyl-3,6,6-tris(prop-2-enyl)-3,4-dihydrochromen-7-one
CID 73441611
1-benzoyl-4-hydroxy-8,8-dimethyl-3,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 162141523
(1S,5R,7S)-9-acetyl-10-hydroxy-4,4-dimethyl-7-(3-methylbut-2-enyl)tricyclo[5.3.1.01,5]undec-9-ene-8,11-dione
CID 135528662
(1S,5R,7R)-3-benzoyl-6,6-dimethyl-1,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 91898908
(1R,5R,6R,9S,11R)-1-benzoyl-5-ethoxy-6-hydroxy-4,4,12,12-tetramethyl-9,11-bis(3-methylbut-2-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione
CID 162938064
2-[[(5Z)-5-[hydroxy(phenyl)methylidene]-2-methoxy-1,3-bis(3-methylbut-2-enyl)-4,6-dioxocyclohex-2-en-1-yl]methyl]-3-methylbut-2-enal
CID 177431647
4-hydroxy-8-[hydroxy(phenyl)methylidene]-4-methyl-1,3,6-tris(3-methylbut-2-enyl)bicyclo[4.3.1]decane-7,10-dione
CID 163192559
(1R,5R,7S)-3-benzoyl-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 91935762

Frequently Asked Questions

What is the IUPAC name of 7-benzoyl-6-methoxy-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carbonitrile?
The IUPAC name of 7-benzoyl-6-methoxy-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carbonitrile (CID 75307858) is 7-benzoyl-6-methoxy-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carbonitrile.
What is the SMILES notation for 7-benzoyl-6-methoxy-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carbonitrile?
The canonical SMILES for 7-benzoyl-6-methoxy-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carbonitrile is COC1=C(C(=O)c2ccccc2)C(=O)C2(CC=C(C)C)CC(C#N)CC1(CC=C(C)C)C2=O.
What is the InChIKey of 7-benzoyl-6-methoxy-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carbonitrile?
The InChIKey is ZSYVZVPIQZNCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO4/c1-18(2)11-13-27-15-20(17-29)16-28(26(27)32,14-12-19(3)4)25(33-5)22(24(27)31)23(30)21-9-7-6-8-10-21/h6-12,20H,13-16H2,1-5H3.
What are the key properties of 7-benzoyl-6-methoxy-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carbonitrile?
7-benzoyl-6-methoxy-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carbonitrile has a molecular weight of 445.56 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzoyl-6-methoxy-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carbonitrile is sourced from PubChem (CID 75307858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).