1-[2-ethyl-4-[(Z)-1-(3-methylbutan-2-ylideneamino)pent-1-enyl]phenyl]-2-methylpropan-1-one;3-methylnonane-2,6-dione;toluene

C39H59NO3 — CID 171075737

IUPAC1-[2-ethyl-4-[(Z)-1-(3-methylbutan-2-ylideneamino)pent-1-enyl]phenyl]-2-methylpropan-1-one;3-methylnonane-2,6-dione;toluene
SMILESCCC/C=C(\N=C(/C)C(C)C)c1ccc(C(=O)C(C)C)c(CC)c1.CCCC(=O)CCC(C)C(C)=O.Cc1ccccc1
InChIInChI=1S/C22H33NO.C10H18O2.C7H8/c1-8-10-11-21(23-17(7)15(3)4)19-12-13-20(18(9-2)14-19)22(24)16(5)6;1-4-5-10(12)7-6-8(2)9(3)11;1-7-5-3-2-4-6-7/h11-16H,8-10H2,1-7H3;8H,4-7H2,1-3H3;2-6H,1H3/b21-11-,23-17+;;
InChIKeyFDZJUYVPINCODX-PNKLYOSDSA-N
MW589.91 g/mol
LogP10.70
Rot. Bonds14

About 1-[2-ethyl-4-[(Z)-1-(3-methylbutan-2-ylideneamino)pent-1-enyl]phenyl]-2-methylpropan-1-one;3-methylnonane-2,6-dione;toluene

1-[2-ethyl-4-[(Z)-1-(3-methylbutan-2-ylideneamino)pent-1-enyl]phenyl]-2-methylpropan-1-one;3-methylnonane-2,6-dione;toluene (PubChem CID 171075737) has the molecular formula C39H59NO3 and a molecular weight of 589.91 g/mol. Its IUPAC name is 1-[2-ethyl-4-[(Z)-1-(3-methylbutan-2-ylideneamino)pent-1-enyl]phenyl]-2-methylpropan-1-one;3-methylnonane-2,6-dione;toluene.

Molecular Properties

Compound Name1-[2-ethyl-4-[(Z)-1-(3-methylbutan-2-ylideneamino)pent-1-enyl]phenyl]-2-methylpropan-1-one;3-methylnonane-2,6-dione;toluene
PubChem CID171075737
Molecular FormulaC39H59NO3
Molecular Weight589.91 g/mol
Exact Mass589.45
IUPAC Name1-[2-ethyl-4-[(Z)-1-(3-methylbutan-2-ylideneamino)pent-1-enyl]phenyl]-2-methylpropan-1-one;3-methylnonane-2,6-dione;toluene
SMILESCCC/C=C(\N=C(/C)C(C)C)c1ccc(C(=O)C(C)C)c(CC)c1.CCCC(=O)CCC(C)C(C)=O.Cc1ccccc1
InChIInChI=1S/C22H33NO.C10H18O2.C7H8/c1-8-10-11-21(23-17(7)15(3)4)19-12-13-20(18(9-2)14-19)22(24)16(5)6;1-4-5-10(12)7-6-8(2)9(3)11;1-7-5-3-2-4-6-7/h11-16H,8-10H2,1-7H3;8H,4-7H2,1-3H3;2-6H,1H3/b21-11-,23-17+;;
InChIKeyFDZJUYVPINCODX-PNKLYOSDSA-N
XLogP10.70
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.91
LogP ≤ 510.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-ethyl-4-[(Z)-1-(3-methylbutan-2-ylideneamino)pent-1-enyl]phenyl]-2-methylpropan-1-one;3-methylnonane-2,6-dione;toluene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Oxo-1-phenyl-2-(-phenylisopropylimino)propane
CID 91699589
5-fluoro-2-[[4-(6-methylnon-1-en-2-yl)phenyl]methyl]-4-[(4R)-4-(2-oxobut-3-enimidoyl)cycloheptyl]benzamide
CID 144835616
3-Methyloctane;1-methyl-3-prop-1-en-2-ylbenzene;1-[4-[1-(1,1,1-trifluorobutan-2-ylideneamino)ethenyl]phenyl]ethanone
CID 145023941
1-[3-fluoro-5-methyl-4-[(E)-2-methyl-1-[[(3Z,5Z)-4-methylhepta-3,5-dien-2-ylidene]amino]but-1-enyl]phenyl]ethanone
CID 154965256
2-[[7-[(E)-1-(4,4-difluoropent-1-yn-3-ylideneamino)-2-phenylprop-1-enyl]-4-oxo-1H-naphthalen-2-yl]methyl]-8-methylcyclooctane-1,5-dione;ethane;molecular hydrogen
CID 177241142
acetylene;ethane;1-[2-ethyl-4-[(Z)-1-[[(Z,4E)-4-ethylidene-8,8-difluoro-2-methylnon-5-en-3-ylidene]amino]prop-1-enyl]phenyl]-2-methylbutan-1-one
CID 177241189
1-Propanone, 2-[[2,6-bis(1-methylethyl)phenyl]imino]-1-phenyl-, (2Z)-
CID 11285128
(4E)-2,6-Di-tert-butyl-4-(phenylimino)naphthalen-1(4H)-one
CID 13114796
2-Benzoyl-4-phenyl-3-benzazepin-1-one
CID 101789559
Dihydromethylindoloanthron
CID 129647221
(1E)-5-phenyl-1-[[2-(2,4,6-trimethylbenzoyl)phenyl]-(2,4,6-trimethylphenyl)methylidene]pyrazol-1-ium-3-olate
CID 134877237
(4S)-3-acetyl-4-(4-fluorophenyl)-2-methyl-3,4-dihydroindeno[1,2-b]pyridin-5-one
CID 6955336

Frequently Asked Questions

What is the IUPAC name of 1-[2-ethyl-4-[(Z)-1-(3-methylbutan-2-ylideneamino)pent-1-enyl]phenyl]-2-methylpropan-1-one;3-methylnonane-2,6-dione;toluene?
The IUPAC name of 1-[2-ethyl-4-[(Z)-1-(3-methylbutan-2-ylideneamino)pent-1-enyl]phenyl]-2-methylpropan-1-one;3-methylnonane-2,6-dione;toluene (CID 171075737) is 1-[2-ethyl-4-[(Z)-1-(3-methylbutan-2-ylideneamino)pent-1-enyl]phenyl]-2-methylpropan-1-one;3-methylnonane-2,6-dione;toluene.
What is the SMILES notation for 1-[2-ethyl-4-[(Z)-1-(3-methylbutan-2-ylideneamino)pent-1-enyl]phenyl]-2-methylpropan-1-one;3-methylnonane-2,6-dione;toluene?
The canonical SMILES for 1-[2-ethyl-4-[(Z)-1-(3-methylbutan-2-ylideneamino)pent-1-enyl]phenyl]-2-methylpropan-1-one;3-methylnonane-2,6-dione;toluene is CCC/C=C(\N=C(/C)C(C)C)c1ccc(C(=O)C(C)C)c(CC)c1.CCCC(=O)CCC(C)C(C)=O.Cc1ccccc1.
What is the InChIKey of 1-[2-ethyl-4-[(Z)-1-(3-methylbutan-2-ylideneamino)pent-1-enyl]phenyl]-2-methylpropan-1-one;3-methylnonane-2,6-dione;toluene?
The InChIKey is FDZJUYVPINCODX-PNKLYOSDSA-N. The full InChI is InChI=1S/C22H33NO.C10H18O2.C7H8/c1-8-10-11-21(23-17(7)15(3)4)19-12-13-20(18(9-2)14-19)22(24)16(5)6;1-4-5-10(12)7-6-8(2)9(3)11;1-7-5-3-2-4-6-7/h11-16H,8-10H2,1-7H3;8H,4-7H2,1-3H3;2-6H,1H3/b21-11-,23-17+;;.
What are the key properties of 1-[2-ethyl-4-[(Z)-1-(3-methylbutan-2-ylideneamino)pent-1-enyl]phenyl]-2-methylpropan-1-one;3-methylnonane-2,6-dione;toluene?
1-[2-ethyl-4-[(Z)-1-(3-methylbutan-2-ylideneamino)pent-1-enyl]phenyl]-2-methylpropan-1-one;3-methylnonane-2,6-dione;toluene has a molecular weight of 589.91 g/mol, XLogP of 10.70, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethyl-4-[(Z)-1-(3-methylbutan-2-ylideneamino)pent-1-enyl]phenyl]-2-methylpropan-1-one;3-methylnonane-2,6-dione;toluene is sourced from PubChem (CID 171075737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).