1-[7-chloro-2-(5-chloropent-1-ynyl)hept-1-en-3-ynyl]-4-methylbenzene

C19H20Cl2 — CID 86032370

IUPAC1-[7-chloro-2-(5-chloropent-1-ynyl)hept-1-en-3-ynyl]-4-methylbenzene
SMILESCc1ccc(C=C(C#CCCCCl)C#CCCCCl)cc1
InChIInChI=1S/C19H20Cl2/c1-17-10-12-19(13-11-17)16-18(8-4-2-6-14-20)9-5-3-7-15-21/h10-13,16H,2-3,6-7,14-15H2,1H3
InChIKeyJXGFRPZJCXBNAM-UHFFFAOYSA-N
MW319.28 g/mol
LogP5.42
Rot. Bonds5

About 1-[7-chloro-2-(5-chloropent-1-ynyl)hept-1-en-3-ynyl]-4-methylbenzene

1-[7-chloro-2-(5-chloropent-1-ynyl)hept-1-en-3-ynyl]-4-methylbenzene (PubChem CID 86032370) has the molecular formula C19H20Cl2 and a molecular weight of 319.28 g/mol. Its IUPAC name is 1-[7-chloro-2-(5-chloropent-1-ynyl)hept-1-en-3-ynyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[7-chloro-2-(5-chloropent-1-ynyl)hept-1-en-3-ynyl]-4-methylbenzene
PubChem CID86032370
Molecular FormulaC19H20Cl2
Molecular Weight319.28 g/mol
Exact Mass318.09
IUPAC Name1-[7-chloro-2-(5-chloropent-1-ynyl)hept-1-en-3-ynyl]-4-methylbenzene
SMILESCc1ccc(C=C(C#CCCCCl)C#CCCCCl)cc1
InChIInChI=1S/C19H20Cl2/c1-17-10-12-19(13-11-17)16-18(8-4-2-6-14-20)9-5-3-7-15-21/h10-13,16H,2-3,6-7,14-15H2,1H3
InChIKeyJXGFRPZJCXBNAM-UHFFFAOYSA-N
XLogP5.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.28
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Perthane
CID 6295
1-Chloro-2-phenylethane
CID 231496
alpha,alpha'-Dichloro-p-xylene
CID 12171
4-Methylbenzyl chloride
CID 7722
Xylylene dichloride
CID 22061591
p-Vinylbenzyl chloride
CID 74126
(3-Chloropropyl)benzene
CID 7706
(1-Chloroethyl)benzene
CID 12648
Benzene, (2,2-dichloroethyl)-
CID 74000
Styrene, alpha,beta-dichloro-
CID 5356088
4-Ethylbenzyl chloride
CID 73843
4-Isopropylbenzyl chloride
CID 74916

Frequently Asked Questions

What is the IUPAC name of 1-[7-chloro-2-(5-chloropent-1-ynyl)hept-1-en-3-ynyl]-4-methylbenzene?
The IUPAC name of 1-[7-chloro-2-(5-chloropent-1-ynyl)hept-1-en-3-ynyl]-4-methylbenzene (CID 86032370) is 1-[7-chloro-2-(5-chloropent-1-ynyl)hept-1-en-3-ynyl]-4-methylbenzene.
What is the SMILES notation for 1-[7-chloro-2-(5-chloropent-1-ynyl)hept-1-en-3-ynyl]-4-methylbenzene?
The canonical SMILES for 1-[7-chloro-2-(5-chloropent-1-ynyl)hept-1-en-3-ynyl]-4-methylbenzene is Cc1ccc(C=C(C#CCCCCl)C#CCCCCl)cc1.
What is the InChIKey of 1-[7-chloro-2-(5-chloropent-1-ynyl)hept-1-en-3-ynyl]-4-methylbenzene?
The InChIKey is JXGFRPZJCXBNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2/c1-17-10-12-19(13-11-17)16-18(8-4-2-6-14-20)9-5-3-7-15-21/h10-13,16H,2-3,6-7,14-15H2,1H3.
What are the key properties of 1-[7-chloro-2-(5-chloropent-1-ynyl)hept-1-en-3-ynyl]-4-methylbenzene?
1-[7-chloro-2-(5-chloropent-1-ynyl)hept-1-en-3-ynyl]-4-methylbenzene has a molecular weight of 319.28 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-chloro-2-(5-chloropent-1-ynyl)hept-1-en-3-ynyl]-4-methylbenzene is sourced from PubChem (CID 86032370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).