(Z)-2-(5,6-dihydronaphthalen-1-yl)-6-[2-(4,5-dimethylcyclohexa-1,3-dien-1-yl)propyl]-5-imino-8,9,9-trimethyldec-2-en-4-one

C34H47NO — CID 91614424

IUPAC(Z)-2-(5,6-dihydronaphthalen-1-yl)-6-[2-(4,5-dimethylcyclohexa-1,3-dien-1-yl)propyl]-5-imino-8,9,9-trimethyldec-2-en-4-one
SMILES[H]/N=C(\C(=O)/C=C(/C)c1cccc2c1C=CCC2)C(CC(C)C1=CC=C(C)C(C)C1)CC(C)C(C)(C)C
InChIInChI=1S/C34H47NO/c1-22-16-17-28(18-23(22)2)24(3)19-29(21-26(5)34(6,7)8)33(35)32(36)20-25(4)30-15-11-13-27-12-9-10-14-31(27)30/h10-11,13-17,20,23-24,26,29,35H,9,12,18-19,21H2,1-8H3/b25-20-,35-33-
InChIKeyRUSUHXDKAVCYDJ-OJWXIBRPSA-N
MW485.76 g/mol
LogP9.27
Rot. Bonds9

About (Z)-2-(5,6-dihydronaphthalen-1-yl)-6-[2-(4,5-dimethylcyclohexa-1,3-dien-1-yl)propyl]-5-imino-8,9,9-trimethyldec-2-en-4-one

(Z)-2-(5,6-dihydronaphthalen-1-yl)-6-[2-(4,5-dimethylcyclohexa-1,3-dien-1-yl)propyl]-5-imino-8,9,9-trimethyldec-2-en-4-one (PubChem CID 91614424) has the molecular formula C34H47NO and a molecular weight of 485.76 g/mol. Its IUPAC name is (Z)-2-(5,6-dihydronaphthalen-1-yl)-6-[2-(4,5-dimethylcyclohexa-1,3-dien-1-yl)propyl]-5-imino-8,9,9-trimethyldec-2-en-4-one.

Molecular Properties

Compound Name(Z)-2-(5,6-dihydronaphthalen-1-yl)-6-[2-(4,5-dimethylcyclohexa-1,3-dien-1-yl)propyl]-5-imino-8,9,9-trimethyldec-2-en-4-one
PubChem CID91614424
Molecular FormulaC34H47NO
Molecular Weight485.76 g/mol
Exact Mass485.37
IUPAC Name(Z)-2-(5,6-dihydronaphthalen-1-yl)-6-[2-(4,5-dimethylcyclohexa-1,3-dien-1-yl)propyl]-5-imino-8,9,9-trimethyldec-2-en-4-one
SMILES[H]/N=C(\C(=O)/C=C(/C)c1cccc2c1C=CCC2)C(CC(C)C1=CC=C(C)C(C)C1)CC(C)C(C)(C)C
InChIInChI=1S/C34H47NO/c1-22-16-17-28(18-23(22)2)24(3)19-29(21-26(5)34(6,7)8)33(35)32(36)20-25(4)30-15-11-13-27-12-9-10-14-31(27)30/h10-11,13-17,20,23-24,26,29,35H,9,12,18-19,21H2,1-8H3/b25-20-,35-33-
InChIKeyRUSUHXDKAVCYDJ-OJWXIBRPSA-N
XLogP9.27
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.76
LogP ≤ 59.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
7-fluoro-2-imino-9-methyl-5-phenyl-4,4a,4b,5-tetrahydro-3H-fluoren-1-one
CID 144567873
(E)-5-[4-[(Z)-6-fluoro-5-imino-6-methylhept-3-enyl]-3-methylphenyl]hept-5-en-2-one
CID 167054820
1,10-Anthraquinone 1-imine
CID 129815725
7-Imino-5-methyl-5-[3-[2-[3-(trifluoromethyl)phenyl]prop-2-enoyl]cyclohexyl]octan-3-one
CID 162584954
4-Imino-5,5-diphenylpentan-2-one
CID 56998446
2-(2,5-Dimethylphenyl)-3-imino-5-prop-2-enylcyclopentan-1-one
CID 56998837
3-(2,5-Dimethylphenyl)-5-iminocyclohexan-1-one
CID 57008532
1-(2,4-Dimethylphenyl)-2-iminooctan-1-one
CID 88938976
2-[4-[(5-Imino-2,4-dimethylidene-3,3-diphenylcyclopentyl)methyl]cyclohexa-1,5-dien-1-yl]-1-(2-methylphenyl)ethanone
CID 89247934
2-Imino-5-methylnaphthalen-1-one
CID 89461261

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(5,6-dihydronaphthalen-1-yl)-6-[2-(4,5-dimethylcyclohexa-1,3-dien-1-yl)propyl]-5-imino-8,9,9-trimethyldec-2-en-4-one?
The IUPAC name of (Z)-2-(5,6-dihydronaphthalen-1-yl)-6-[2-(4,5-dimethylcyclohexa-1,3-dien-1-yl)propyl]-5-imino-8,9,9-trimethyldec-2-en-4-one (CID 91614424) is (Z)-2-(5,6-dihydronaphthalen-1-yl)-6-[2-(4,5-dimethylcyclohexa-1,3-dien-1-yl)propyl]-5-imino-8,9,9-trimethyldec-2-en-4-one.
What is the SMILES notation for (Z)-2-(5,6-dihydronaphthalen-1-yl)-6-[2-(4,5-dimethylcyclohexa-1,3-dien-1-yl)propyl]-5-imino-8,9,9-trimethyldec-2-en-4-one?
The canonical SMILES for (Z)-2-(5,6-dihydronaphthalen-1-yl)-6-[2-(4,5-dimethylcyclohexa-1,3-dien-1-yl)propyl]-5-imino-8,9,9-trimethyldec-2-en-4-one is [H]/N=C(\C(=O)/C=C(/C)c1cccc2c1C=CCC2)C(CC(C)C1=CC=C(C)C(C)C1)CC(C)C(C)(C)C.
What is the InChIKey of (Z)-2-(5,6-dihydronaphthalen-1-yl)-6-[2-(4,5-dimethylcyclohexa-1,3-dien-1-yl)propyl]-5-imino-8,9,9-trimethyldec-2-en-4-one?
The InChIKey is RUSUHXDKAVCYDJ-OJWXIBRPSA-N. The full InChI is InChI=1S/C34H47NO/c1-22-16-17-28(18-23(22)2)24(3)19-29(21-26(5)34(6,7)8)33(35)32(36)20-25(4)30-15-11-13-27-12-9-10-14-31(27)30/h10-11,13-17,20,23-24,26,29,35H,9,12,18-19,21H2,1-8H3/b25-20-,35-33-.
What are the key properties of (Z)-2-(5,6-dihydronaphthalen-1-yl)-6-[2-(4,5-dimethylcyclohexa-1,3-dien-1-yl)propyl]-5-imino-8,9,9-trimethyldec-2-en-4-one?
(Z)-2-(5,6-dihydronaphthalen-1-yl)-6-[2-(4,5-dimethylcyclohexa-1,3-dien-1-yl)propyl]-5-imino-8,9,9-trimethyldec-2-en-4-one has a molecular weight of 485.76 g/mol, XLogP of 9.27, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(5,6-dihydronaphthalen-1-yl)-6-[2-(4,5-dimethylcyclohexa-1,3-dien-1-yl)propyl]-5-imino-8,9,9-trimethyldec-2-en-4-one is sourced from PubChem (CID 91614424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).