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'}

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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).