N-[(Z)-1-(2,4-dimethylphenyl)prop-1-enyl]-2-methyl-1-[4-[2-(4-prop-1-en-2-ylphenyl)ethyl]phenyl]octan-3-imine

C37H47N — CID 142933779

IUPACN-[(Z)-1-(2,4-dimethylphenyl)prop-1-enyl]-2-methyl-1-[4-[2-(4-prop-1-en-2-ylphenyl)ethyl]phenyl]octan-3-imine
SMILESC=C(C)c1ccc(CCc2ccc(CC(C)/C(CCCCC)=N/C(=C\C)c3ccc(C)cc3C)cc2)cc1
InChIInChI=1S/C37H47N/c1-8-10-11-12-37(38-36(9-2)35-24-13-28(5)25-29(35)6)30(7)26-33-18-16-31(17-19-33)14-15-32-20-22-34(23-21-32)27(3)4/h9,13,16-25,30H,3,8,10-12,14-15,26H2,1-2,4-7H3/b36-9-,38-37+
InChIKeyKKOHMIHJLLRFJL-KYFLSQMSSA-N
MW505.79 g/mol
LogP10.38
Rot. Bonds13

About N-[(Z)-1-(2,4-dimethylphenyl)prop-1-enyl]-2-methyl-1-[4-[2-(4-prop-1-en-2-ylphenyl)ethyl]phenyl]octan-3-imine

N-[(Z)-1-(2,4-dimethylphenyl)prop-1-enyl]-2-methyl-1-[4-[2-(4-prop-1-en-2-ylphenyl)ethyl]phenyl]octan-3-imine (PubChem CID 142933779) has the molecular formula C37H47N and a molecular weight of 505.79 g/mol. Its IUPAC name is N-[(Z)-1-(2,4-dimethylphenyl)prop-1-enyl]-2-methyl-1-[4-[2-(4-prop-1-en-2-ylphenyl)ethyl]phenyl]octan-3-imine.

Molecular Properties

Compound NameN-[(Z)-1-(2,4-dimethylphenyl)prop-1-enyl]-2-methyl-1-[4-[2-(4-prop-1-en-2-ylphenyl)ethyl]phenyl]octan-3-imine
PubChem CID142933779
Molecular FormulaC37H47N
Molecular Weight505.79 g/mol
Exact Mass505.37
IUPAC NameN-[(Z)-1-(2,4-dimethylphenyl)prop-1-enyl]-2-methyl-1-[4-[2-(4-prop-1-en-2-ylphenyl)ethyl]phenyl]octan-3-imine
SMILESC=C(C)c1ccc(CCc2ccc(CC(C)/C(CCCCC)=N/C(=C\C)c3ccc(C)cc3C)cc2)cc1
InChIInChI=1S/C37H47N/c1-8-10-11-12-37(38-36(9-2)35-24-13-28(5)25-29(35)6)30(7)26-33-18-16-31(17-19-33)14-15-32-20-22-34(23-21-32)27(3)4/h9,13,16-25,30H,3,8,10-12,14-15,26H2,1-2,4-7H3/b36-9-,38-37+
InChIKeyKKOHMIHJLLRFJL-KYFLSQMSSA-N
XLogP10.38
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.79
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[(Z)-1-(2,4-dimethylphenyl)prop-1-enyl]imino-N-methyl-1-[4-[(4-prop-1-en-2-ylphenyl)methoxy]phenyl]butan-2-amine
CID 142933689
1-butyl-4-[4-[2-(4-prop-1-en-2-ylphenyl)ethyl]phenyl]benzene
CID 58428364
N-[1-(2,4-dimethylphenyl)ethylideneamino]decanamide
CID 3291865
1-(2-methylpropyl)-4-prop-1-en-2-ylbenzene
CID 10176333
(4-butylphenyl)-(2,4-dimethylphenyl)methanol
CID 63426615
1-[1-(4-ethylphenyl)ethenyl]-2,4-dimethylbenzene
CID 123269031
ethane;1-(2-methylpropyl)-4-prop-1-en-2-ylbenzene
CID 144516269
N-ethyl-1-(4-methylphenyl)-3-(4-propan-2-ylphenyl)propan-1-imine
CID 123650525
1-(3-methylbut-3-enyl)-4-prop-1-en-2-ylbenzene
CID 143231860
1-[5-(3,4-dimethylphenyl)pent-1-en-2-yl]-4-hept-1-en-2-yl-2-methylbenzene
CID 91498311
4-heptyl-2-methyl-1-(2-methylphenyl)benzene;1-methyl-3-prop-1-en-2-ylbenzene;propane;prop-1-ene
CID 143490711
1-prop-1-en-2-yl-4-[(4-propylphenyl)methyl]benzene
CID 153374408

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2,4-dimethylphenyl)prop-1-enyl]-2-methyl-1-[4-[2-(4-prop-1-en-2-ylphenyl)ethyl]phenyl]octan-3-imine?
The IUPAC name of N-[(Z)-1-(2,4-dimethylphenyl)prop-1-enyl]-2-methyl-1-[4-[2-(4-prop-1-en-2-ylphenyl)ethyl]phenyl]octan-3-imine (CID 142933779) is N-[(Z)-1-(2,4-dimethylphenyl)prop-1-enyl]-2-methyl-1-[4-[2-(4-prop-1-en-2-ylphenyl)ethyl]phenyl]octan-3-imine.
What is the SMILES notation for N-[(Z)-1-(2,4-dimethylphenyl)prop-1-enyl]-2-methyl-1-[4-[2-(4-prop-1-en-2-ylphenyl)ethyl]phenyl]octan-3-imine?
The canonical SMILES for N-[(Z)-1-(2,4-dimethylphenyl)prop-1-enyl]-2-methyl-1-[4-[2-(4-prop-1-en-2-ylphenyl)ethyl]phenyl]octan-3-imine is C=C(C)c1ccc(CCc2ccc(CC(C)/C(CCCCC)=N/C(=C\C)c3ccc(C)cc3C)cc2)cc1.
What is the InChIKey of N-[(Z)-1-(2,4-dimethylphenyl)prop-1-enyl]-2-methyl-1-[4-[2-(4-prop-1-en-2-ylphenyl)ethyl]phenyl]octan-3-imine?
The InChIKey is KKOHMIHJLLRFJL-KYFLSQMSSA-N. The full InChI is InChI=1S/C37H47N/c1-8-10-11-12-37(38-36(9-2)35-24-13-28(5)25-29(35)6)30(7)26-33-18-16-31(17-19-33)14-15-32-20-22-34(23-21-32)27(3)4/h9,13,16-25,30H,3,8,10-12,14-15,26H2,1-2,4-7H3/b36-9-,38-37+.
What are the key properties of N-[(Z)-1-(2,4-dimethylphenyl)prop-1-enyl]-2-methyl-1-[4-[2-(4-prop-1-en-2-ylphenyl)ethyl]phenyl]octan-3-imine?
N-[(Z)-1-(2,4-dimethylphenyl)prop-1-enyl]-2-methyl-1-[4-[2-(4-prop-1-en-2-ylphenyl)ethyl]phenyl]octan-3-imine has a molecular weight of 505.79 g/mol, XLogP of 10.38, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(2,4-dimethylphenyl)prop-1-enyl]-2-methyl-1-[4-[2-(4-prop-1-en-2-ylphenyl)ethyl]phenyl]octan-3-imine is sourced from PubChem (CID 142933779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).