5-[2-(cyclohexanecarboximidoyl)phenyl]-2-methyl-6-[5-[3-[(3Z)-4-methylhexa-3,5-dienyl]phenyl]hexoxy]hexan-3-one

C39H55NO2 — CID 142243240

IUPAC5-[2-(cyclohexanecarboximidoyl)phenyl]-2-methyl-6-[5-[3-[(3Z)-4-methylhexa-3,5-dienyl]phenyl]hexoxy]hexan-3-one
SMILES[H]/N=C(/c1ccccc1C(COCCCCC(C)c1cccc(CC/C=C(/C)C=C)c1)CC(=O)C(C)C)C1CCCCC1
InChIInChI=1S/C39H55NO2/c1-6-30(4)16-14-18-32-19-15-22-34(26-32)31(5)17-12-13-25-42-28-35(27-38(41)29(2)3)36-23-10-11-24-37(36)39(40)33-20-8-7-9-21-33/h6,10-11,15-16,19,22-24,26,29,31,33,35,40H,1,7-9,12-14,17-18,20-21,25,27-28H2,2-5H3/b30-16-,40-39+
InChIKeyKJSQIQHANHVUIH-LWZUIANSSA-N
MW569.87 g/mol
LogP10.39
Rot. Bonds18

About 5-[2-(cyclohexanecarboximidoyl)phenyl]-2-methyl-6-[5-[3-[(3Z)-4-methylhexa-3,5-dienyl]phenyl]hexoxy]hexan-3-one

5-[2-(cyclohexanecarboximidoyl)phenyl]-2-methyl-6-[5-[3-[(3Z)-4-methylhexa-3,5-dienyl]phenyl]hexoxy]hexan-3-one (PubChem CID 142243240) has the molecular formula C39H55NO2 and a molecular weight of 569.87 g/mol. Its IUPAC name is 5-[2-(cyclohexanecarboximidoyl)phenyl]-2-methyl-6-[5-[3-[(3Z)-4-methylhexa-3,5-dienyl]phenyl]hexoxy]hexan-3-one.

Molecular Properties

Compound Name5-[2-(cyclohexanecarboximidoyl)phenyl]-2-methyl-6-[5-[3-[(3Z)-4-methylhexa-3,5-dienyl]phenyl]hexoxy]hexan-3-one
PubChem CID142243240
Molecular FormulaC39H55NO2
Molecular Weight569.87 g/mol
Exact Mass569.42
IUPAC Name5-[2-(cyclohexanecarboximidoyl)phenyl]-2-methyl-6-[5-[3-[(3Z)-4-methylhexa-3,5-dienyl]phenyl]hexoxy]hexan-3-one
SMILES[H]/N=C(/c1ccccc1C(COCCCCC(C)c1cccc(CC/C=C(/C)C=C)c1)CC(=O)C(C)C)C1CCCCC1
InChIInChI=1S/C39H55NO2/c1-6-30(4)16-14-18-32-19-15-22-34(26-32)31(5)17-12-13-25-42-28-35(27-38(41)29(2)3)36-23-10-11-24-37(36)39(40)33-20-8-7-9-21-33/h6,10-11,15-16,19,22-24,26,29,31,33,35,40H,1,7-9,12-14,17-18,20-21,25,27-28H2,2-5H3/b30-16-,40-39+
InChIKeyKJSQIQHANHVUIH-LWZUIANSSA-N
XLogP10.39
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.87
LogP ≤ 510.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Ethyl 1-iminospiro[2,4-dihydronaphthalene-3,1'-cyclohexane]-2-carboxylate
CID 73136183
(E)-1-(3,4-dimethylphenyl)-5-[4-fluoro-3-(oxan-4-ylmethyl)phenyl]-4-iminohex-1-en-3-one
CID 142190195
Ethyl 1-imino-4-propylspiro[2,4-dihydronaphthalene-3,1'-cyclohexane]-2-carboxylate
CID 91041202
1,5-diimino-1-[3-[(8Z)-11-imino-10-methoxy-12-methyl-7-methylidene-9-(2-methylidenebut-3-enyl)trideca-8,12-dien-3-yl]phenyl]-7-phenylheptan-4-one
CID 123722884
Tert-butyl 2-[2-[3-(benzenecarboximidoyl)phenyl]-4-(3-ethoxy-3-oxopropyl)phenyl]-2-methylpropanoate
CID 141954873
5-[2-(cyclohexanecarboximidoyl)phenyl]-2-methyl-6-[5-[3-[(3Z)-4-methylhexa-3,5-dienyl]phenyl]hexoxy]hexan-3-one;ethane;formaldehyde;hydrate
CID 142243239
Ethyl 5-[2-[2-methyl-5-(2-methylbenzoyl)phenyl]-4-octanimidoylphenyl]pentanoate;methane;propan-2-one
CID 144240763
1-imino-1-[2-[[(E)-1-[2-(methoxymethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-5-methylhexan-2-one
CID 166811893
ethyl (2S,3R)-1-imino-3-propan-2-yl-3,4-dihydro-2H-naphthalene-2-carboxylate
CID 7071032
ethyl (2S,3S)-1-imino-3-propan-2-yl-3,4-dihydro-2H-naphthalene-2-carboxylate
CID 7071033
ethyl (2R,3R)-3-cyclohexyl-1-imino-3,4-dihydro-2H-naphthalene-2-carboxylate
CID 7315725
ethyl (2S,3S)-3-cyclohexyl-1-imino-3,4-dihydro-2H-naphthalene-2-carboxylate
CID 7315726

Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyclohexanecarboximidoyl)phenyl]-2-methyl-6-[5-[3-[(3Z)-4-methylhexa-3,5-dienyl]phenyl]hexoxy]hexan-3-one?
The IUPAC name of 5-[2-(cyclohexanecarboximidoyl)phenyl]-2-methyl-6-[5-[3-[(3Z)-4-methylhexa-3,5-dienyl]phenyl]hexoxy]hexan-3-one (CID 142243240) is 5-[2-(cyclohexanecarboximidoyl)phenyl]-2-methyl-6-[5-[3-[(3Z)-4-methylhexa-3,5-dienyl]phenyl]hexoxy]hexan-3-one.
What is the SMILES notation for 5-[2-(cyclohexanecarboximidoyl)phenyl]-2-methyl-6-[5-[3-[(3Z)-4-methylhexa-3,5-dienyl]phenyl]hexoxy]hexan-3-one?
The canonical SMILES for 5-[2-(cyclohexanecarboximidoyl)phenyl]-2-methyl-6-[5-[3-[(3Z)-4-methylhexa-3,5-dienyl]phenyl]hexoxy]hexan-3-one is [H]/N=C(/c1ccccc1C(COCCCCC(C)c1cccc(CC/C=C(/C)C=C)c1)CC(=O)C(C)C)C1CCCCC1.
What is the InChIKey of 5-[2-(cyclohexanecarboximidoyl)phenyl]-2-methyl-6-[5-[3-[(3Z)-4-methylhexa-3,5-dienyl]phenyl]hexoxy]hexan-3-one?
The InChIKey is KJSQIQHANHVUIH-LWZUIANSSA-N. The full InChI is InChI=1S/C39H55NO2/c1-6-30(4)16-14-18-32-19-15-22-34(26-32)31(5)17-12-13-25-42-28-35(27-38(41)29(2)3)36-23-10-11-24-37(36)39(40)33-20-8-7-9-21-33/h6,10-11,15-16,19,22-24,26,29,31,33,35,40H,1,7-9,12-14,17-18,20-21,25,27-28H2,2-5H3/b30-16-,40-39+.
What are the key properties of 5-[2-(cyclohexanecarboximidoyl)phenyl]-2-methyl-6-[5-[3-[(3Z)-4-methylhexa-3,5-dienyl]phenyl]hexoxy]hexan-3-one?
5-[2-(cyclohexanecarboximidoyl)phenyl]-2-methyl-6-[5-[3-[(3Z)-4-methylhexa-3,5-dienyl]phenyl]hexoxy]hexan-3-one has a molecular weight of 569.87 g/mol, XLogP of 10.39, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyclohexanecarboximidoyl)phenyl]-2-methyl-6-[5-[3-[(3Z)-4-methylhexa-3,5-dienyl]phenyl]hexoxy]hexan-3-one is sourced from PubChem (CID 142243240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).