butane;1,4-dichloro-2-[(2Z,4Z)-3-(3,4-dimethylphenyl)hepta-2,4-dien-2-yl]benzene;ethane

C35H58Cl2 — CID 144943601

IUPACbutane;1,4-dichloro-2-[(2Z,4Z)-3-(3,4-dimethylphenyl)hepta-2,4-dien-2-yl]benzene;ethane
SMILESCC.CC/C=C\C(=C(/C)c1cc(Cl)ccc1Cl)c1ccc(C)c(C)c1.CCCC.CCCC.CCCC
InChIInChI=1S/C21H22Cl2.3C4H10.C2H6/c1-5-6-7-19(17-9-8-14(2)15(3)12-17)16(4)20-13-18(22)10-11-21(20)23;3*1-3-4-2;1-2/h6-13H,5H2,1-4H3;3*3-4H2,1-2H3;1-2H3/b7-6-,19-16-;;;;
InChIKeyUIQWXTHGDLHCJL-BMNHMPRISA-N
MW549.76 g/mol
LogP13.95
Rot. Bonds7

About butane;1,4-dichloro-2-[(2Z,4Z)-3-(3,4-dimethylphenyl)hepta-2,4-dien-2-yl]benzene;ethane

butane;1,4-dichloro-2-[(2Z,4Z)-3-(3,4-dimethylphenyl)hepta-2,4-dien-2-yl]benzene;ethane (PubChem CID 144943601) has the molecular formula C35H58Cl2 and a molecular weight of 549.76 g/mol. Its IUPAC name is butane;1,4-dichloro-2-[(2Z,4Z)-3-(3,4-dimethylphenyl)hepta-2,4-dien-2-yl]benzene;ethane.

Molecular Properties

Compound Namebutane;1,4-dichloro-2-[(2Z,4Z)-3-(3,4-dimethylphenyl)hepta-2,4-dien-2-yl]benzene;ethane
PubChem CID144943601
Molecular FormulaC35H58Cl2
Molecular Weight549.76 g/mol
Exact Mass548.39
IUPAC Namebutane;1,4-dichloro-2-[(2Z,4Z)-3-(3,4-dimethylphenyl)hepta-2,4-dien-2-yl]benzene;ethane
SMILESCC.CC/C=C\C(=C(/C)c1cc(Cl)ccc1Cl)c1ccc(C)c(C)c1.CCCC.CCCC.CCCC
InChIInChI=1S/C21H22Cl2.3C4H10.C2H6/c1-5-6-7-19(17-9-8-14(2)15(3)12-17)16(4)20-13-18(22)10-11-21(20)23;3*1-3-4-2;1-2/h6-13H,5H2,1-4H3;3*3-4H2,1-2H3;1-2H3/b7-6-,19-16-;;;;
InChIKeyUIQWXTHGDLHCJL-BMNHMPRISA-N
XLogP13.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.76
LogP ≤ 513.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

butane;5-[(2Z,4Z)-2-(3-chlorophenyl)hepta-2,4-dien-3-yl]-2-methyl-N-[(Z)-prop-1-enyl]aniline
CID 144602314
2-ethenyl-4-[(2Z,4Z)-2-(4-fluoro-3-methylphenyl)hepta-2,4-dien-3-yl]-N-methylaniline
CID 144602358
(5-chloro-2-fluorophenyl)-(3,4-dimethylphenyl)methanone
CID 43339976
5-[(1Z,3Z)-4-(5-chloro-2-fluorophenyl)-1-(2-methylcyclopropyl)penta-1,3-dien-3-yl]-N,2-dimethyl-N-[(E)-pent-1-enyl]benzenesulfonamide
CID 118448099
1,4-dichloro-2-[(Z)-1,2-dichloroethenyl]benzene
CID 66551631
(3E)-4-(5-chloro-2-methylphenyl)-N-ethyl-3-methylpenta-1,3-dien-2-amine
CID 146181562
(E)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-ene-1-thione
CID 134110710
acetyl chloride;4-chloro-1,2-dimethylbenzene
CID 174808009
1-(2,5-dichlorophenyl)ethanone;ethane
CID 145081107
1-[(Z)-but-1-enyl]-2,4-dichlorobenzene
CID 67080245
(E)-1-(4-chloro-2-fluorophenyl)pent-2-en-1-one
CID 103454310
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3,4-dimethyl-N-propylbenzamide
CID 112789981

Frequently Asked Questions

What is the IUPAC name of butane;1,4-dichloro-2-[(2Z,4Z)-3-(3,4-dimethylphenyl)hepta-2,4-dien-2-yl]benzene;ethane?
The IUPAC name of butane;1,4-dichloro-2-[(2Z,4Z)-3-(3,4-dimethylphenyl)hepta-2,4-dien-2-yl]benzene;ethane (CID 144943601) is butane;1,4-dichloro-2-[(2Z,4Z)-3-(3,4-dimethylphenyl)hepta-2,4-dien-2-yl]benzene;ethane.
What is the SMILES notation for butane;1,4-dichloro-2-[(2Z,4Z)-3-(3,4-dimethylphenyl)hepta-2,4-dien-2-yl]benzene;ethane?
The canonical SMILES for butane;1,4-dichloro-2-[(2Z,4Z)-3-(3,4-dimethylphenyl)hepta-2,4-dien-2-yl]benzene;ethane is CC.CC/C=C\C(=C(/C)c1cc(Cl)ccc1Cl)c1ccc(C)c(C)c1.CCCC.CCCC.CCCC.
What is the InChIKey of butane;1,4-dichloro-2-[(2Z,4Z)-3-(3,4-dimethylphenyl)hepta-2,4-dien-2-yl]benzene;ethane?
The InChIKey is UIQWXTHGDLHCJL-BMNHMPRISA-N. The full InChI is InChI=1S/C21H22Cl2.3C4H10.C2H6/c1-5-6-7-19(17-9-8-14(2)15(3)12-17)16(4)20-13-18(22)10-11-21(20)23;3*1-3-4-2;1-2/h6-13H,5H2,1-4H3;3*3-4H2,1-2H3;1-2H3/b7-6-,19-16-;;;;.
What are the key properties of butane;1,4-dichloro-2-[(2Z,4Z)-3-(3,4-dimethylphenyl)hepta-2,4-dien-2-yl]benzene;ethane?
butane;1,4-dichloro-2-[(2Z,4Z)-3-(3,4-dimethylphenyl)hepta-2,4-dien-2-yl]benzene;ethane has a molecular weight of 549.76 g/mol, XLogP of 13.95, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;1,4-dichloro-2-[(2Z,4Z)-3-(3,4-dimethylphenyl)hepta-2,4-dien-2-yl]benzene;ethane is sourced from PubChem (CID 144943601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).