N-(2-methoxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

C27H35NO2 — CID 87746461

About N-(2-methoxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

N-(2-methoxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (PubChem CID 87746461) has the molecular formula C27H35NO2 and a molecular weight of 405.58 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide.

Molecular Properties

• Compound Name: N-(2-methoxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
• PubChem CID: 87746461
• Molecular Formula: C27H35NO2
• Molecular Weight: 405.58 g/mol
• Exact Mass: 405.27
• IUPAC Name: N-(2-methoxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
• SMILES: COc1ccccc1NC(=O)C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C27H35NO2/c1-20(16-17-23-22(3)13-10-18-27(23,4)5)11-9-12-21(2)19-26(29)28-24-14-7-8-15-25(24)30-6/h7-9,11-12,14-17,19H,10,13,18H2,1-6H3,(H,28,29)
• InChIKey: NHGKZBOLVHURCS-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.58
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?

The IUPAC name of N-(2-methoxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (CID 87746461) is N-(2-methoxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide.

What is the SMILES notation for N-(2-methoxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?

The canonical SMILES for N-(2-methoxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide is COc1ccccc1NC(=O)C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C.

What is the InChIKey of N-(2-methoxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?

The InChIKey is NHGKZBOLVHURCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO2/c1-20(16-17-23-22(3)13-10-18-27(23,4)5)11-9-12-21(2)19-26(29)28-24-14-7-8-15-25(24)30-6/h7-9,11-12,14-17,19H,10,13,18H2,1-6H3,(H,28,29).

What are the key properties of N-(2-methoxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?

N-(2-methoxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide has a molecular weight of 405.58 g/mol, XLogP of 7.17, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide is sourced from PubChem (CID 87746461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).