2,3,4,4,4-pentachlorobut-2-enylbenzene

C10H7Cl5 — CID 141014892

IUPAC2,3,4,4,4-pentachlorobut-2-enylbenzene
SMILESClC(Cc1ccccc1)=C(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C10H7Cl5/c11-8(9(12)10(13,14)15)6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyTXJOOGSFXUNRHY-UHFFFAOYSA-N
MW304.43 g/mol
LogP5.29
Rot. Bonds2

About 2,3,4,4,4-pentachlorobut-2-enylbenzene

2,3,4,4,4-pentachlorobut-2-enylbenzene (PubChem CID 141014892) has the molecular formula C10H7Cl5 and a molecular weight of 304.43 g/mol. Its IUPAC name is 2,3,4,4,4-pentachlorobut-2-enylbenzene.

Molecular Properties

Compound Name2,3,4,4,4-pentachlorobut-2-enylbenzene
PubChem CID141014892
Molecular FormulaC10H7Cl5
Molecular Weight304.43 g/mol
Exact Mass301.90
IUPAC Name2,3,4,4,4-pentachlorobut-2-enylbenzene
SMILESClC(Cc1ccccc1)=C(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C10H7Cl5/c11-8(9(12)10(13,14)15)6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyTXJOOGSFXUNRHY-UHFFFAOYSA-N
XLogP5.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.43
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2,3,4,4,4-pentachlorobut-2-enylbenzene 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

[(E)-2,3-dichloro-4-phenylbut-2-enyl]benzene
CID 10588550
(Z)-2-(tert-butylamino)-3-chloro-4-phenylbut-2-enenitrile
CID 12558785
phenylmethanol;tetrachloromethane
CID 174952839
zinc;2-phenylacetyl chloride;dichloride
CID 175497500
bis(2-phenylacetyl) 2-chloro-2-methylpropanedioate
CID 173141166
(2,2,2-trichloro-1-phenylmethoxyethylidene)azanium
CID 140886951
2-phenylethanehydrazonoyl chloride
CID 130133469
[(E)-2-chloro-3-iodoprop-2-enyl]benzene
CID 88614127
2-(4-benzylphenyl)acetyl chloride
CID 18187385
[2-(dichloromethylidene)-3-methylbutyl]benzene
CID 173308340
1,3-diphenyl(213C)propan-2-one
CID 100945080
1,4-diphenylbut-2-ene-2,3-diamine
CID 67744417

Frequently Asked Questions

What is the IUPAC name of 2,3,4,4,4-pentachlorobut-2-enylbenzene?
The IUPAC name of 2,3,4,4,4-pentachlorobut-2-enylbenzene (CID 141014892) is 2,3,4,4,4-pentachlorobut-2-enylbenzene.
What is the SMILES notation for 2,3,4,4,4-pentachlorobut-2-enylbenzene?
The canonical SMILES for 2,3,4,4,4-pentachlorobut-2-enylbenzene is ClC(Cc1ccccc1)=C(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 2,3,4,4,4-pentachlorobut-2-enylbenzene?
The InChIKey is TXJOOGSFXUNRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl5/c11-8(9(12)10(13,14)15)6-7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of 2,3,4,4,4-pentachlorobut-2-enylbenzene?
2,3,4,4,4-pentachlorobut-2-enylbenzene has a molecular weight of 304.43 g/mol, XLogP of 5.29, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4,4-pentachlorobut-2-enylbenzene is sourced from PubChem (CID 141014892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).