1-chloro-5-hex-3-ynyl-2,4-dimethoxybenzene

C14H17ClO2 — CID 83943340

IUPAC1-chloro-5-hex-3-ynyl-2,4-dimethoxybenzene
SMILESCCC#CCCc1cc(Cl)c(OC)cc1OC
InChIInChI=1S/C14H17ClO2/c1-4-5-6-7-8-11-9-12(15)14(17-3)10-13(11)16-2/h9-10H,4,7-8H2,1-3H3
InChIKeyLVVYKWPJKCVWDX-UHFFFAOYSA-N
MW252.74 g/mol
LogP3.70
Rot. Bonds4

About 1-chloro-5-hex-3-ynyl-2,4-dimethoxybenzene

1-chloro-5-hex-3-ynyl-2,4-dimethoxybenzene (PubChem CID 83943340) has the molecular formula C14H17ClO2 and a molecular weight of 252.74 g/mol. Its IUPAC name is 1-chloro-5-hex-3-ynyl-2,4-dimethoxybenzene.

Molecular Properties

Compound Name1-chloro-5-hex-3-ynyl-2,4-dimethoxybenzene
PubChem CID83943340
Molecular FormulaC14H17ClO2
Molecular Weight252.74 g/mol
Exact Mass252.09
IUPAC Name1-chloro-5-hex-3-ynyl-2,4-dimethoxybenzene
SMILESCCC#CCCc1cc(Cl)c(OC)cc1OC
InChIInChI=1S/C14H17ClO2/c1-4-5-6-7-8-11-9-12(15)14(17-3)10-13(11)16-2/h9-10H,4,7-8H2,1-3H3
InChIKeyLVVYKWPJKCVWDX-UHFFFAOYSA-N
XLogP3.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-hex-3-ynyl-1-methoxybenzene
CID 83943934
1-chloro-5-(chloromethyl)-2,4-dimethoxybenzene
CID 82645011
1-hex-3-ynyl-2,3,4-trimethoxybenzene
CID 83934105
1-chloro-4-ethyl-2,5-dimethoxybenzene
CID 71132798
2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]oxirane
CID 83943345
4-(5-chloro-2,4-dimethoxyphenyl)butane-1,2-diol
CID 83943367
4-amino-1-(5-chloro-2,4-dimethoxyphenyl)heptan-3-ol
CID 83943375
1-chloro-2,4-dimethoxy-5-(2-methylbut-3-ynyl)benzene
CID 83943337
1-hept-3-ynyl-4-methoxy-2,5-dimethylbenzene
CID 83927830
2-(5-chloro-2-ethyl-4-methoxyphenyl)ethanol
CID 117306101
CID 88950552
CID 88950552
(5-chloro-2-ethyl-4-methoxyphenyl)methanol
CID 84669748

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-hex-3-ynyl-2,4-dimethoxybenzene?
The IUPAC name of 1-chloro-5-hex-3-ynyl-2,4-dimethoxybenzene (CID 83943340) is 1-chloro-5-hex-3-ynyl-2,4-dimethoxybenzene.
What is the SMILES notation for 1-chloro-5-hex-3-ynyl-2,4-dimethoxybenzene?
The canonical SMILES for 1-chloro-5-hex-3-ynyl-2,4-dimethoxybenzene is CCC#CCCc1cc(Cl)c(OC)cc1OC.
What is the InChIKey of 1-chloro-5-hex-3-ynyl-2,4-dimethoxybenzene?
The InChIKey is LVVYKWPJKCVWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO2/c1-4-5-6-7-8-11-9-12(15)14(17-3)10-13(11)16-2/h9-10H,4,7-8H2,1-3H3.
What are the key properties of 1-chloro-5-hex-3-ynyl-2,4-dimethoxybenzene?
1-chloro-5-hex-3-ynyl-2,4-dimethoxybenzene has a molecular weight of 252.74 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-hex-3-ynyl-2,4-dimethoxybenzene is sourced from PubChem (CID 83943340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).