butane;5-[(2Z,4Z)-2-(3-chlorophenyl)hepta-2,4-dien-3-yl]-2-methyl-N-[(Z)-prop-1-enyl]aniline

C27H36ClN — CID 144602314

IUPACbutane;5-[(2Z,4Z)-2-(3-chlorophenyl)hepta-2,4-dien-3-yl]-2-methyl-N-[(Z)-prop-1-enyl]aniline
SMILESC/C=C\Nc1cc(C(/C=C\CC)=C(/C)c2cccc(Cl)c2)ccc1C.CCCC
InChIInChI=1S/C23H26ClN.C4H10/c1-5-7-11-22(18(4)19-9-8-10-21(24)15-19)20-13-12-17(3)23(16-20)25-14-6-2;1-3-4-2/h6-16,25H,5H2,1-4H3;3-4H2,1-2H3/b11-7-,14-6-,22-18-;
InChIKeyVEDSYFHGGZFXLB-WRKQNDFASA-N
MW410.05 g/mol
LogP9.30
Rot. Bonds7

About butane;5-[(2Z,4Z)-2-(3-chlorophenyl)hepta-2,4-dien-3-yl]-2-methyl-N-[(Z)-prop-1-enyl]aniline

butane;5-[(2Z,4Z)-2-(3-chlorophenyl)hepta-2,4-dien-3-yl]-2-methyl-N-[(Z)-prop-1-enyl]aniline (PubChem CID 144602314) has the molecular formula C27H36ClN and a molecular weight of 410.05 g/mol. Its IUPAC name is butane;5-[(2Z,4Z)-2-(3-chlorophenyl)hepta-2,4-dien-3-yl]-2-methyl-N-[(Z)-prop-1-enyl]aniline.

Molecular Properties

Compound Namebutane;5-[(2Z,4Z)-2-(3-chlorophenyl)hepta-2,4-dien-3-yl]-2-methyl-N-[(Z)-prop-1-enyl]aniline
PubChem CID144602314
Molecular FormulaC27H36ClN
Molecular Weight410.05 g/mol
Exact Mass409.25
IUPAC Namebutane;5-[(2Z,4Z)-2-(3-chlorophenyl)hepta-2,4-dien-3-yl]-2-methyl-N-[(Z)-prop-1-enyl]aniline
SMILESC/C=C\Nc1cc(C(/C=C\CC)=C(/C)c2cccc(Cl)c2)ccc1C.CCCC
InChIInChI=1S/C23H26ClN.C4H10/c1-5-7-11-22(18(4)19-9-8-10-21(24)15-19)20-13-12-17(3)23(16-20)25-14-6-2;1-3-4-2/h6-16,25H,5H2,1-4H3;3-4H2,1-2H3/b11-7-,14-6-,22-18-;
InChIKeyVEDSYFHGGZFXLB-WRKQNDFASA-N
XLogP9.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.05
LogP ≤ 59.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

butane;1,4-dichloro-2-[(2Z,4Z)-3-(3,4-dimethylphenyl)hepta-2,4-dien-2-yl]benzene;ethane
CID 144943601
2-ethenyl-4-[(2Z,4Z)-2-(4-fluoro-3-methylphenyl)hepta-2,4-dien-3-yl]-N-methylaniline
CID 144602358
butane;3-[(2Z,4Z)-2-(4-fluoro-3-methylphenyl)hepta-2,4-dien-3-yl]-8-methyl-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene
CID 144602434
butane;6-[(2Z,4Z)-2-(3-chlorophenyl)hepta-2,4-dien-3-yl]-1,8a-dihydroimidazo[1,2-a]pyridine
CID 144602273
(1E,3Z,4Z)-3-[1-(3-chlorophenyl)ethylidene]-N-ethenyl-N-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]hepta-1,4-dien-1-amine;ethane
CID 144602276
ethane;3-[(2Z,4Z)-2-(3-ethylphenyl)hepta-2,4-dien-3-yl]-7-azabicyclo[4.2.0]octa-1(6),2,4-triene
CID 144602137
1-[(E)-but-2-en-2-yl]-3-chlorobenzene
CID 20717800
N'-(3-chlorobenzoyl)-3,4-dimethylbenzohydrazide
CID 7918365
butane;1,3-dichlorobenzene
CID 174455068
3-chloro-N'-[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]benzohydrazide
CID 9475643
1-chloro-3-[(2E)-4-methylpenta-2,4-dien-2-yl]benzene
CID 143764224
1-(3-chlorophenyl)ethanethione
CID 89040141

Frequently Asked Questions

What is the IUPAC name of butane;5-[(2Z,4Z)-2-(3-chlorophenyl)hepta-2,4-dien-3-yl]-2-methyl-N-[(Z)-prop-1-enyl]aniline?
The IUPAC name of butane;5-[(2Z,4Z)-2-(3-chlorophenyl)hepta-2,4-dien-3-yl]-2-methyl-N-[(Z)-prop-1-enyl]aniline (CID 144602314) is butane;5-[(2Z,4Z)-2-(3-chlorophenyl)hepta-2,4-dien-3-yl]-2-methyl-N-[(Z)-prop-1-enyl]aniline.
What is the SMILES notation for butane;5-[(2Z,4Z)-2-(3-chlorophenyl)hepta-2,4-dien-3-yl]-2-methyl-N-[(Z)-prop-1-enyl]aniline?
The canonical SMILES for butane;5-[(2Z,4Z)-2-(3-chlorophenyl)hepta-2,4-dien-3-yl]-2-methyl-N-[(Z)-prop-1-enyl]aniline is C/C=C\Nc1cc(C(/C=C\CC)=C(/C)c2cccc(Cl)c2)ccc1C.CCCC.
What is the InChIKey of butane;5-[(2Z,4Z)-2-(3-chlorophenyl)hepta-2,4-dien-3-yl]-2-methyl-N-[(Z)-prop-1-enyl]aniline?
The InChIKey is VEDSYFHGGZFXLB-WRKQNDFASA-N. The full InChI is InChI=1S/C23H26ClN.C4H10/c1-5-7-11-22(18(4)19-9-8-10-21(24)15-19)20-13-12-17(3)23(16-20)25-14-6-2;1-3-4-2/h6-16,25H,5H2,1-4H3;3-4H2,1-2H3/b11-7-,14-6-,22-18-;.
What are the key properties of butane;5-[(2Z,4Z)-2-(3-chlorophenyl)hepta-2,4-dien-3-yl]-2-methyl-N-[(Z)-prop-1-enyl]aniline?
butane;5-[(2Z,4Z)-2-(3-chlorophenyl)hepta-2,4-dien-3-yl]-2-methyl-N-[(Z)-prop-1-enyl]aniline has a molecular weight of 410.05 g/mol, XLogP of 9.30, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butane;5-[(2Z,4Z)-2-(3-chlorophenyl)hepta-2,4-dien-3-yl]-2-methyl-N-[(Z)-prop-1-enyl]aniline is sourced from PubChem (CID 144602314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).