2-(3-chlorobutyl)-1-ethenyl-4-methoxybenzene

C13H17ClO — CID 66808234

IUPAC2-(3-chlorobutyl)-1-ethenyl-4-methoxybenzene
SMILESC=Cc1ccc(OC)cc1CCC(C)Cl
InChIInChI=1S/C13H17ClO/c1-4-11-7-8-13(15-3)9-12(11)6-5-10(2)14/h4,7-10H,1,5-6H2,2-3H3
InChIKeyXIIMIIYYGMNCRJ-UHFFFAOYSA-N
MW224.73 g/mol
LogP3.90
Rot. Bonds5

About 2-(3-chlorobutyl)-1-ethenyl-4-methoxybenzene

2-(3-chlorobutyl)-1-ethenyl-4-methoxybenzene (PubChem CID 66808234) has the molecular formula C13H17ClO and a molecular weight of 224.73 g/mol. Its IUPAC name is 2-(3-chlorobutyl)-1-ethenyl-4-methoxybenzene.

Molecular Properties

Compound Name2-(3-chlorobutyl)-1-ethenyl-4-methoxybenzene
PubChem CID66808234
Molecular FormulaC13H17ClO
Molecular Weight224.73 g/mol
Exact Mass224.10
IUPAC Name2-(3-chlorobutyl)-1-ethenyl-4-methoxybenzene
SMILESC=Cc1ccc(OC)cc1CCC(C)Cl
InChIInChI=1S/C13H17ClO/c1-4-11-7-8-13(15-3)9-12(11)6-5-10(2)14/h4,7-10H,1,5-6H2,2-3H3
InChIKeyXIIMIIYYGMNCRJ-UHFFFAOYSA-N
XLogP3.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethenyl-2-(3-iodopropyl)-4-methoxybenzene
CID 66808178
1-ethenyl-4-methoxy-2-propan-2-ylbenzene
CID 22712642
2-[(2-ethenyl-5-methoxyphenyl)methyl-methylamino]ethanol
CID 15154905
1-ethenyl-2-fluoro-4-methoxybenzene
CID 119031990
4-(2-amino-5-methoxyphenyl)butan-2-ol
CID 23434309
2-ethyl-4-methoxy-1-(2-methylbut-3-enyl)benzene
CID 83941599
(2R)-2-[(2-ethenyl-4-methoxyphenyl)methyl]butan-1-ol
CID 66751010
(2R)-2-[(2-ethenyl-4-methoxyphenyl)methyl]butanal
CID 86624017
N-[(2-bromo-5-methoxyphenyl)methyl]-3-chlorobutan-1-amine
CID 65327129
2-ethenyl-5-methoxy-N,N-dimethylaniline
CID 170076614
1-bromo-2-(4-chloro-2-methylpentyl)-4-methoxybenzene
CID 65326063
1-ethenyl-4-methoxy-2-[(4-methoxyphenyl)methylsulfanyl]benzene
CID 144942849

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorobutyl)-1-ethenyl-4-methoxybenzene?
The IUPAC name of 2-(3-chlorobutyl)-1-ethenyl-4-methoxybenzene (CID 66808234) is 2-(3-chlorobutyl)-1-ethenyl-4-methoxybenzene.
What is the SMILES notation for 2-(3-chlorobutyl)-1-ethenyl-4-methoxybenzene?
The canonical SMILES for 2-(3-chlorobutyl)-1-ethenyl-4-methoxybenzene is C=Cc1ccc(OC)cc1CCC(C)Cl.
What is the InChIKey of 2-(3-chlorobutyl)-1-ethenyl-4-methoxybenzene?
The InChIKey is XIIMIIYYGMNCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO/c1-4-11-7-8-13(15-3)9-12(11)6-5-10(2)14/h4,7-10H,1,5-6H2,2-3H3.
What are the key properties of 2-(3-chlorobutyl)-1-ethenyl-4-methoxybenzene?
2-(3-chlorobutyl)-1-ethenyl-4-methoxybenzene has a molecular weight of 224.73 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorobutyl)-1-ethenyl-4-methoxybenzene is sourced from PubChem (CID 66808234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).