2-[4-[(E)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonohydrazonoyl]phenyl]cyclohexane-1,3-dione

C28H34N2O2 — CID 11464590

About 2-[4-[(E)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonohydrazonoyl]phenyl]cyclohexane-1,3-dione

2-[4-[(E)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonohydrazonoyl]phenyl]cyclohexane-1,3-dione (PubChem CID 11464590) has the molecular formula C28H34N2O2 and a molecular weight of 430.59 g/mol. Its IUPAC name is 2-[4-[(E)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonohydrazonoyl]phenyl]cyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 2-[4-[(E)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonohydrazonoyl]phenyl]cyclohexane-1,3-dione
• PubChem CID: 11464590
• Molecular Formula: C28H34N2O2
• Molecular Weight: 430.59 g/mol
• Exact Mass: 430.26
• IUPAC Name: 2-[4-[(E)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonohydrazonoyl]phenyl]cyclohexane-1,3-dione
• SMILES: Cc1cc2c(cc1/C(=N/N)c1ccc(C3C(=O)CCCC3=O)cc1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C28H34N2O2/c1-17-15-21-22(28(4,5)14-13-27(21,2)3)16-20(17)26(30-29)19-11-9-18(10-12-19)25-23(31)7-6-8-24(25)32/h9-12,15-16,25H,6-8,13-14,29H2,1-5H3/b30-26+
• InChIKey: LKJPQTKNMOUGIL-URGPHPNLSA-N
• XLogP: 5.46
• TPSA: 72.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.59
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonohydrazonoyl]phenyl]cyclohexane-1,3-dione?

The IUPAC name of 2-[4-[(E)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonohydrazonoyl]phenyl]cyclohexane-1,3-dione (CID 11464590) is 2-[4-[(E)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonohydrazonoyl]phenyl]cyclohexane-1,3-dione.

What is the SMILES notation for 2-[4-[(E)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonohydrazonoyl]phenyl]cyclohexane-1,3-dione?

The canonical SMILES for 2-[4-[(E)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonohydrazonoyl]phenyl]cyclohexane-1,3-dione is Cc1cc2c(cc1/C(=N/N)c1ccc(C3C(=O)CCCC3=O)cc1)C(C)(C)CCC2(C)C.

What is the InChIKey of 2-[4-[(E)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonohydrazonoyl]phenyl]cyclohexane-1,3-dione?

The InChIKey is LKJPQTKNMOUGIL-URGPHPNLSA-N. The full InChI is InChI=1S/C28H34N2O2/c1-17-15-21-22(28(4,5)14-13-27(21,2)3)16-20(17)26(30-29)19-11-9-18(10-12-19)25-23(31)7-6-8-24(25)32/h9-12,15-16,25H,6-8,13-14,29H2,1-5H3/b30-26+.

What are the key properties of 2-[4-[(E)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonohydrazonoyl]phenyl]cyclohexane-1,3-dione?

2-[4-[(E)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonohydrazonoyl]phenyl]cyclohexane-1,3-dione has a molecular weight of 430.59 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonohydrazonoyl]phenyl]cyclohexane-1,3-dione is sourced from PubChem (CID 11464590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).