2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentyl-N-(4-propoxybutyl)benzamide

C29H45NO4 — CID 166826242

About 2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentyl-N-(4-propoxybutyl)benzamide

2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentyl-N-(4-propoxybutyl)benzamide (PubChem CID 166826242) has the molecular formula C29H45NO4 and a molecular weight of 471.68 g/mol. Its IUPAC name is 2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentyl-N-(4-propoxybutyl)benzamide.

Molecular Properties

• Compound Name: 2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentyl-N-(4-propoxybutyl)benzamide
• PubChem CID: 166826242
• Molecular Formula: C29H45NO4
• Molecular Weight: 471.68 g/mol
• Exact Mass: 471.33
• IUPAC Name: 2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentyl-N-(4-propoxybutyl)benzamide
• SMILES: C=C(C)C1CCC(C)=CC1c1c(O)cc(CCCCC)c(C(=O)NCCCCOCCC)c1O
• InChI: InChI=1S/C29H45NO4/c1-6-8-9-12-22-19-25(31)27(24-18-21(5)13-14-23(24)20(3)4)28(32)26(22)29(33)30-15-10-11-17-34-16-7-2/h18-19,23-24,31-32H,3,6-17H2,1-2,4-5H3,(H,30,33)
• InChIKey: QFXVYZHWSSFILJ-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.68
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentyl-N-(4-propoxybutyl)benzamide?

The IUPAC name of 2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentyl-N-(4-propoxybutyl)benzamide (CID 166826242) is 2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentyl-N-(4-propoxybutyl)benzamide.

What is the SMILES notation for 2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentyl-N-(4-propoxybutyl)benzamide?

The canonical SMILES for 2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentyl-N-(4-propoxybutyl)benzamide is C=C(C)C1CCC(C)=CC1c1c(O)cc(CCCCC)c(C(=O)NCCCCOCCC)c1O.

What is the InChIKey of 2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentyl-N-(4-propoxybutyl)benzamide?

The InChIKey is QFXVYZHWSSFILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45NO4/c1-6-8-9-12-22-19-25(31)27(24-18-21(5)13-14-23(24)20(3)4)28(32)26(22)29(33)30-15-10-11-17-34-16-7-2/h18-19,23-24,31-32H,3,6-17H2,1-2,4-5H3,(H,30,33).

What are the key properties of 2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentyl-N-(4-propoxybutyl)benzamide?

2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentyl-N-(4-propoxybutyl)benzamide has a molecular weight of 471.68 g/mol, XLogP of 6.78, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentyl-N-(4-propoxybutyl)benzamide is sourced from PubChem (CID 166826242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).