ethane;2-[4-[(E)-C-(3,5,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-yl)carbonohydrazonoyl]phenyl]cyclopent-2-en-1-one

C28H36N2O — CID 142982044

IUPACethane;2-[4-[(E)-C-(3,5,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-yl)carbonohydrazonoyl]phenyl]cyclopent-2-en-1-one
SMILESCC.Cc1cc2c(cc1/C(=N/N)c1ccc(C3=CCCC3=O)cc1)C(C)(C)CCC2C
InChIInChI=1S/C26H30N2O.C2H6/c1-16-12-13-26(3,4)23-15-22(17(2)14-21(16)23)25(28-27)19-10-8-18(9-11-19)20-6-5-7-24(20)29;1-2/h6,8-11,14-16H,5,7,12-13,27H2,1-4H3;1-2H3/b28-25+;
InChIKeyWRAGHXPWGCRIIV-KZAGWHOFSA-N
MW416.61 g/mol
LogP6.65
Rot. Bonds3

About ethane;2-[4-[(E)-C-(3,5,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-yl)carbonohydrazonoyl]phenyl]cyclopent-2-en-1-one

ethane;2-[4-[(E)-C-(3,5,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-yl)carbonohydrazonoyl]phenyl]cyclopent-2-en-1-one (PubChem CID 142982044) has the molecular formula C28H36N2O and a molecular weight of 416.61 g/mol. Its IUPAC name is ethane;2-[4-[(E)-C-(3,5,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-yl)carbonohydrazonoyl]phenyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Nameethane;2-[4-[(E)-C-(3,5,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-yl)carbonohydrazonoyl]phenyl]cyclopent-2-en-1-one
PubChem CID142982044
Molecular FormulaC28H36N2O
Molecular Weight416.61 g/mol
Exact Mass416.28
IUPAC Nameethane;2-[4-[(E)-C-(3,5,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-yl)carbonohydrazonoyl]phenyl]cyclopent-2-en-1-one
SMILESCC.Cc1cc2c(cc1/C(=N/N)c1ccc(C3=CCCC3=O)cc1)C(C)(C)CCC2C
InChIInChI=1S/C26H30N2O.C2H6/c1-16-12-13-26(3,4)23-15-22(17(2)14-21(16)23)25(28-27)19-10-8-18(9-11-19)20-6-5-7-24(20)29;1-2/h6,8-11,14-16H,5,7,12-13,27H2,1-4H3;1-2H3/b28-25+;
InChIKeyWRAGHXPWGCRIIV-KZAGWHOFSA-N
XLogP6.65
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.61
LogP ≤ 56.65
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

10-Iminophenanthren-9-one
CID 283892
2-Hydrazinylidene-1-(2,3,4,5,6-pentamethylphenyl)-2-phenylethanone
CID 2803521
10-Iminoanthracen-9(10h)-one
CID 282097
4,4'-Dimethylbenzil hydrazone
CID 4163639
Phenanthrenchinonimid
CID 129633601
(10E)-10-diazophenanthren-9-one
CID 139225996
4-[(3aS)-3-(4-fluorophenyl)-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazol-3a-yl]-2-methylbenzonitrile
CID 91239857
1-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-5-ethylidene-11-[3-fluoro-4-(4-iminocycloheptyl)phenyl]-6-methyl-9-methylideneundeca-3,6-dien-2-one
CID 123830906
(4Z)-6-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-4-[(E)-6-[3-fluoro-4-(4-iminocyclooctyl)phenyl]-4-methylhex-3-enylidene]-5-methylidenecyclohept-2-en-1-one
CID 144225574
(1E)-4-ethyl-7-fluoro-1-[1-imino-1-(2-methylphenyl)butan-2-ylidene]-3,4-dihydronaphthalen-2-one
CID 163760450
(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

Frequently Asked Questions

What is the IUPAC name of ethane;2-[4-[(E)-C-(3,5,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-yl)carbonohydrazonoyl]phenyl]cyclopent-2-en-1-one?
The IUPAC name of ethane;2-[4-[(E)-C-(3,5,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-yl)carbonohydrazonoyl]phenyl]cyclopent-2-en-1-one (CID 142982044) is ethane;2-[4-[(E)-C-(3,5,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-yl)carbonohydrazonoyl]phenyl]cyclopent-2-en-1-one.
What is the SMILES notation for ethane;2-[4-[(E)-C-(3,5,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-yl)carbonohydrazonoyl]phenyl]cyclopent-2-en-1-one?
The canonical SMILES for ethane;2-[4-[(E)-C-(3,5,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-yl)carbonohydrazonoyl]phenyl]cyclopent-2-en-1-one is CC.Cc1cc2c(cc1/C(=N/N)c1ccc(C3=CCCC3=O)cc1)C(C)(C)CCC2C.
What is the InChIKey of ethane;2-[4-[(E)-C-(3,5,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-yl)carbonohydrazonoyl]phenyl]cyclopent-2-en-1-one?
The InChIKey is WRAGHXPWGCRIIV-KZAGWHOFSA-N. The full InChI is InChI=1S/C26H30N2O.C2H6/c1-16-12-13-26(3,4)23-15-22(17(2)14-21(16)23)25(28-27)19-10-8-18(9-11-19)20-6-5-7-24(20)29;1-2/h6,8-11,14-16H,5,7,12-13,27H2,1-4H3;1-2H3/b28-25+;.
What are the key properties of ethane;2-[4-[(E)-C-(3,5,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-yl)carbonohydrazonoyl]phenyl]cyclopent-2-en-1-one?
ethane;2-[4-[(E)-C-(3,5,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-yl)carbonohydrazonoyl]phenyl]cyclopent-2-en-1-one has a molecular weight of 416.61 g/mol, XLogP of 6.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[4-[(E)-C-(3,5,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-yl)carbonohydrazonoyl]phenyl]cyclopent-2-en-1-one is sourced from PubChem (CID 142982044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).