5-[1-[tert-butyl(methyl)amino]ethenyl]-2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-methylidenecyclohexan-1-one

C24H30ClNO2 — CID 155591939

About 5-[1-[tert-butyl(methyl)amino]ethenyl]-2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-methylidenecyclohexan-1-one

5-[1-[tert-butyl(methyl)amino]ethenyl]-2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-methylidenecyclohexan-1-one (PubChem CID 155591939) has the molecular formula C24H30ClNO2 and a molecular weight of 399.96 g/mol. Its IUPAC name is 5-[1-[tert-butyl(methyl)amino]ethenyl]-2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-methylidenecyclohexan-1-one.

Molecular Properties

• Compound Name: 5-[1-[tert-butyl(methyl)amino]ethenyl]-2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-methylidenecyclohexan-1-one
• PubChem CID: 155591939
• Molecular Formula: C24H30ClNO2
• Molecular Weight: 399.96 g/mol
• Exact Mass: 399.20
• IUPAC Name: 5-[1-[tert-butyl(methyl)amino]ethenyl]-2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-methylidenecyclohexan-1-one
• SMILES: C=C1CC(C(=C)N(C)C(C)(C)C)CC(=O)C1c1c(Cl)cc(C#CC)cc1OC
• InChI: InChI=1S/C24H30ClNO2/c1-9-10-17-12-19(25)23(21(13-17)28-8)22-15(2)11-18(14-20(22)27)16(3)26(7)24(4,5)6/h12-13,18,22H,2-3,11,14H2,1,4-8H3
• InChIKey: KAAMGDHILDVCJM-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.96
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-[tert-butyl(methyl)amino]ethenyl]-2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-methylidenecyclohexan-1-one?

The IUPAC name of 5-[1-[tert-butyl(methyl)amino]ethenyl]-2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-methylidenecyclohexan-1-one (CID 155591939) is 5-[1-[tert-butyl(methyl)amino]ethenyl]-2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-methylidenecyclohexan-1-one.

What is the SMILES notation for 5-[1-[tert-butyl(methyl)amino]ethenyl]-2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-methylidenecyclohexan-1-one?

The canonical SMILES for 5-[1-[tert-butyl(methyl)amino]ethenyl]-2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-methylidenecyclohexan-1-one is C=C1CC(C(=C)N(C)C(C)(C)C)CC(=O)C1c1c(Cl)cc(C#CC)cc1OC.

What is the InChIKey of 5-[1-[tert-butyl(methyl)amino]ethenyl]-2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-methylidenecyclohexan-1-one?

The InChIKey is KAAMGDHILDVCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClNO2/c1-9-10-17-12-19(25)23(21(13-17)28-8)22-15(2)11-18(14-20(22)27)16(3)26(7)24(4,5)6/h12-13,18,22H,2-3,11,14H2,1,4-8H3.

What are the key properties of 5-[1-[tert-butyl(methyl)amino]ethenyl]-2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-methylidenecyclohexan-1-one?

5-[1-[tert-butyl(methyl)amino]ethenyl]-2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-methylidenecyclohexan-1-one has a molecular weight of 399.96 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[tert-butyl(methyl)amino]ethenyl]-2-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-methylidenecyclohexan-1-one is sourced from PubChem (CID 155591939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).