(2E)-3-(4-methyliminooctan-2-ylidene)-2-(2-methylprop-2-enylidene)inden-1-one

C22H27NO — CID 143481483

IUPAC(2E)-3-(4-methyliminooctan-2-ylidene)-2-(2-methylprop-2-enylidene)inden-1-one
SMILESC=C(C)/C=C1/C(=O)c2ccccc2C1=C(C)C/C(CCCC)=N/C
InChIInChI=1S/C22H27NO/c1-6-7-10-17(23-5)14-16(4)21-18-11-8-9-12-19(18)22(24)20(21)13-15(2)3/h8-9,11-13H,2,6-7,10,14H2,1,3-5H3/b20-13+,21-16?,23-17+
InChIKeyJJORMLHSLGRWOR-KSCNPWJNSA-N
MW321.46 g/mol
LogP5.81
Rot. Bonds6

About (2E)-3-(4-methyliminooctan-2-ylidene)-2-(2-methylprop-2-enylidene)inden-1-one

(2E)-3-(4-methyliminooctan-2-ylidene)-2-(2-methylprop-2-enylidene)inden-1-one (PubChem CID 143481483) has the molecular formula C22H27NO and a molecular weight of 321.46 g/mol. Its IUPAC name is (2E)-3-(4-methyliminooctan-2-ylidene)-2-(2-methylprop-2-enylidene)inden-1-one.

Molecular Properties

Compound Name(2E)-3-(4-methyliminooctan-2-ylidene)-2-(2-methylprop-2-enylidene)inden-1-one
PubChem CID143481483
Molecular FormulaC22H27NO
Molecular Weight321.46 g/mol
Exact Mass321.21
IUPAC Name(2E)-3-(4-methyliminooctan-2-ylidene)-2-(2-methylprop-2-enylidene)inden-1-one
SMILESC=C(C)/C=C1/C(=O)c2ccccc2C1=C(C)C/C(CCCC)=N/C
InChIInChI=1S/C22H27NO/c1-6-7-10-17(23-5)14-16(4)21-18-11-8-9-12-19(18)22(24)20(21)13-15(2)3/h8-9,11-13H,2,6-7,10,14H2,1,3-5H3/b20-13+,21-16?,23-17+
InChIKeyJJORMLHSLGRWOR-KSCNPWJNSA-N
XLogP5.81
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.46
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-3-(4-methyliminooctan-2-ylidene)-2-(2-methylprop-2-enylidene)inden-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-3-(4-methyliminooctan-2-ylidene)-2-(2-methylprop-2-enylidene)inden-1-one?
The IUPAC name of (2E)-3-(4-methyliminooctan-2-ylidene)-2-(2-methylprop-2-enylidene)inden-1-one (CID 143481483) is (2E)-3-(4-methyliminooctan-2-ylidene)-2-(2-methylprop-2-enylidene)inden-1-one.
What is the SMILES notation for (2E)-3-(4-methyliminooctan-2-ylidene)-2-(2-methylprop-2-enylidene)inden-1-one?
The canonical SMILES for (2E)-3-(4-methyliminooctan-2-ylidene)-2-(2-methylprop-2-enylidene)inden-1-one is C=C(C)/C=C1/C(=O)c2ccccc2C1=C(C)C/C(CCCC)=N/C.
What is the InChIKey of (2E)-3-(4-methyliminooctan-2-ylidene)-2-(2-methylprop-2-enylidene)inden-1-one?
The InChIKey is JJORMLHSLGRWOR-KSCNPWJNSA-N. The full InChI is InChI=1S/C22H27NO/c1-6-7-10-17(23-5)14-16(4)21-18-11-8-9-12-19(18)22(24)20(21)13-15(2)3/h8-9,11-13H,2,6-7,10,14H2,1,3-5H3/b20-13+,21-16?,23-17+.
What are the key properties of (2E)-3-(4-methyliminooctan-2-ylidene)-2-(2-methylprop-2-enylidene)inden-1-one?
(2E)-3-(4-methyliminooctan-2-ylidene)-2-(2-methylprop-2-enylidene)inden-1-one has a molecular weight of 321.46 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(4-methyliminooctan-2-ylidene)-2-(2-methylprop-2-enylidene)inden-1-one is sourced from PubChem (CID 143481483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).