2-[4-[(E)-C-(3,5,5,8,8-pentamethylnaphthalen-2-yl)carbonohydrazonoyl]phenyl]cyclohex-2-en-1-one

C28H32N2O — CID 142982042

IUPAC2-[4-[(E)-C-(3,5,5,8,8-pentamethylnaphthalen-2-yl)carbonohydrazonoyl]phenyl]cyclohex-2-en-1-one
SMILESCc1cc2c(cc1/C(=N/N)c1ccc(C3=CCCCC3=O)cc1)C(C)(C)C=CC2(C)C
InChIInChI=1S/C28H32N2O/c1-18-16-23-24(28(4,5)15-14-27(23,2)3)17-22(18)26(30-29)20-12-10-19(11-13-20)21-8-6-7-9-25(21)31/h8,10-17H,6-7,9,29H2,1-5H3/b30-26+
InChIKeyJQMOQMADMHUSGJ-URGPHPNLSA-N
MW412.58 g/mol
LogP5.97
Rot. Bonds3

About 2-[4-[(E)-C-(3,5,5,8,8-pentamethylnaphthalen-2-yl)carbonohydrazonoyl]phenyl]cyclohex-2-en-1-one

2-[4-[(E)-C-(3,5,5,8,8-pentamethylnaphthalen-2-yl)carbonohydrazonoyl]phenyl]cyclohex-2-en-1-one (PubChem CID 142982042) has the molecular formula C28H32N2O and a molecular weight of 412.58 g/mol. Its IUPAC name is 2-[4-[(E)-C-(3,5,5,8,8-pentamethylnaphthalen-2-yl)carbonohydrazonoyl]phenyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[4-[(E)-C-(3,5,5,8,8-pentamethylnaphthalen-2-yl)carbonohydrazonoyl]phenyl]cyclohex-2-en-1-one
PubChem CID142982042
Molecular FormulaC28H32N2O
Molecular Weight412.58 g/mol
Exact Mass412.25
IUPAC Name2-[4-[(E)-C-(3,5,5,8,8-pentamethylnaphthalen-2-yl)carbonohydrazonoyl]phenyl]cyclohex-2-en-1-one
SMILESCc1cc2c(cc1/C(=N/N)c1ccc(C3=CCCCC3=O)cc1)C(C)(C)C=CC2(C)C
InChIInChI=1S/C28H32N2O/c1-18-16-23-24(28(4,5)15-14-27(23,2)3)17-22(18)26(30-29)20-12-10-19(11-13-20)21-8-6-7-9-25(21)31/h8,10-17H,6-7,9,29H2,1-5H3/b30-26+
InChIKeyJQMOQMADMHUSGJ-URGPHPNLSA-N
XLogP5.97
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.58
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 2803521
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4,4'-Dimethylbenzil hydrazone
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Phenanthrenchinonimid
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(10E)-10-diazophenanthren-9-one
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4-[(3aS)-3-(4-fluorophenyl)-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazol-3a-yl]-2-methylbenzonitrile
CID 91239857
(2E)-2-hydrazinylidene-1-(2,3,4,5,6-pentamethylphenyl)-2-phenylethanone
CID 9583327
[2-[(Z)-N-isocyanato-C-(2,4,6-trimethylphenyl)carbonimidoyl]phenyl]-(2,4,6-trimethylphenyl)methanone
CID 12772107
3-Butyl-4h-anthra[9,1-cd]-1,2-diazepin-8-one
CID 14925765
3-Butyryl-4h-anthra[9,1-cd]-1,2-diazepin-8-one
CID 15880961
Chrysenequinone-imine
CID 129668416
phenyl-(3,3,7-trimethyl-4H-isoquinolin-1-yl)methanone
CID 134849290

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-C-(3,5,5,8,8-pentamethylnaphthalen-2-yl)carbonohydrazonoyl]phenyl]cyclohex-2-en-1-one?
The IUPAC name of 2-[4-[(E)-C-(3,5,5,8,8-pentamethylnaphthalen-2-yl)carbonohydrazonoyl]phenyl]cyclohex-2-en-1-one (CID 142982042) is 2-[4-[(E)-C-(3,5,5,8,8-pentamethylnaphthalen-2-yl)carbonohydrazonoyl]phenyl]cyclohex-2-en-1-one.
What is the SMILES notation for 2-[4-[(E)-C-(3,5,5,8,8-pentamethylnaphthalen-2-yl)carbonohydrazonoyl]phenyl]cyclohex-2-en-1-one?
The canonical SMILES for 2-[4-[(E)-C-(3,5,5,8,8-pentamethylnaphthalen-2-yl)carbonohydrazonoyl]phenyl]cyclohex-2-en-1-one is Cc1cc2c(cc1/C(=N/N)c1ccc(C3=CCCCC3=O)cc1)C(C)(C)C=CC2(C)C.
What is the InChIKey of 2-[4-[(E)-C-(3,5,5,8,8-pentamethylnaphthalen-2-yl)carbonohydrazonoyl]phenyl]cyclohex-2-en-1-one?
The InChIKey is JQMOQMADMHUSGJ-URGPHPNLSA-N. The full InChI is InChI=1S/C28H32N2O/c1-18-16-23-24(28(4,5)15-14-27(23,2)3)17-22(18)26(30-29)20-12-10-19(11-13-20)21-8-6-7-9-25(21)31/h8,10-17H,6-7,9,29H2,1-5H3/b30-26+.
What are the key properties of 2-[4-[(E)-C-(3,5,5,8,8-pentamethylnaphthalen-2-yl)carbonohydrazonoyl]phenyl]cyclohex-2-en-1-one?
2-[4-[(E)-C-(3,5,5,8,8-pentamethylnaphthalen-2-yl)carbonohydrazonoyl]phenyl]cyclohex-2-en-1-one has a molecular weight of 412.58 g/mol, XLogP of 5.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-C-(3,5,5,8,8-pentamethylnaphthalen-2-yl)carbonohydrazonoyl]phenyl]cyclohex-2-en-1-one is sourced from PubChem (CID 142982042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).