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

C42H65NO4 — CID 142243239

IUPAC5-[2-(cyclohexanecarboximidoyl)phenyl]-2-methyl-6-[5-[3-[(3Z)-4-methylhexa-3,5-dienyl]phenyl]hexoxy]hexan-3-one;ethane;formaldehyde;hydrate
SMILESC=O.CC.O.[H]/N=C(/c1ccccc1C(COCCCCC(C)c1cccc(CC/C=C(/C)C=C)c1)CC(=O)C(C)C)C1CCCCC1
InChIInChI=1S/C39H55NO2.C2H6.CH2O.H2O/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;2*1-2;/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;1-2H3;1H2;1H2/b30-16-,40-39+;;;
InChIKeyBGHLTFLWTNIQPC-GNELPNDTSA-N
MW647.99 g/mol
LogP10.41
Rot. Bonds18

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

5-[2-(cyclohexanecarboximidoyl)phenyl]-2-methyl-6-[5-[3-[(3Z)-4-methylhexa-3,5-dienyl]phenyl]hexoxy]hexan-3-one;ethane;formaldehyde;hydrate (PubChem CID 142243239) has the molecular formula C42H65NO4 and a molecular weight of 647.99 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;ethane;formaldehyde;hydrate.

Molecular Properties

Compound Name5-[2-(cyclohexanecarboximidoyl)phenyl]-2-methyl-6-[5-[3-[(3Z)-4-methylhexa-3,5-dienyl]phenyl]hexoxy]hexan-3-one;ethane;formaldehyde;hydrate
PubChem CID142243239
Molecular FormulaC42H65NO4
Molecular Weight647.99 g/mol
Exact Mass647.49
IUPAC Name5-[2-(cyclohexanecarboximidoyl)phenyl]-2-methyl-6-[5-[3-[(3Z)-4-methylhexa-3,5-dienyl]phenyl]hexoxy]hexan-3-one;ethane;formaldehyde;hydrate
SMILESC=O.CC.O.[H]/N=C(/c1ccccc1C(COCCCCC(C)c1cccc(CC/C=C(/C)C=C)c1)CC(=O)C(C)C)C1CCCCC1
InChIInChI=1S/C39H55NO2.C2H6.CH2O.H2O/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;2*1-2;/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;1-2H3;1H2;1H2/b30-16-,40-39+;;;
InChIKeyBGHLTFLWTNIQPC-GNELPNDTSA-N
XLogP10.41
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.99
LogP ≤ 510.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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
CID 142243240

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;ethane;formaldehyde;hydrate?
The IUPAC name of 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) is 5-[2-(cyclohexanecarboximidoyl)phenyl]-2-methyl-6-[5-[3-[(3Z)-4-methylhexa-3,5-dienyl]phenyl]hexoxy]hexan-3-one;ethane;formaldehyde;hydrate.
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;ethane;formaldehyde;hydrate?
The canonical SMILES for 5-[2-(cyclohexanecarboximidoyl)phenyl]-2-methyl-6-[5-[3-[(3Z)-4-methylhexa-3,5-dienyl]phenyl]hexoxy]hexan-3-one;ethane;formaldehyde;hydrate is C=O.CC.O.[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;ethane;formaldehyde;hydrate?
The InChIKey is BGHLTFLWTNIQPC-GNELPNDTSA-N. The full InChI is InChI=1S/C39H55NO2.C2H6.CH2O.H2O/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;2*1-2;/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;1-2H3;1H2;1H2/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;ethane;formaldehyde;hydrate?
5-[2-(cyclohexanecarboximidoyl)phenyl]-2-methyl-6-[5-[3-[(3Z)-4-methylhexa-3,5-dienyl]phenyl]hexoxy]hexan-3-one;ethane;formaldehyde;hydrate has a molecular weight of 647.99 g/mol, XLogP of 10.41, 18 rotatable bonds, 1 hydrogen bond donors, and 4 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;ethane;formaldehyde;hydrate is sourced from PubChem (CID 142243239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).