1-chloro-4-(4-chlorobut-1-enyl)-2-methoxybenzene

C11H12Cl2O — CID 79698072

IUPAC1-chloro-4-(4-chlorobut-1-enyl)-2-methoxybenzene
SMILESCOc1cc(C=CCCCl)ccc1Cl
InChIInChI=1S/C11H12Cl2O/c1-14-11-8-9(4-2-3-7-12)5-6-10(11)13/h2,4-6,8H,3,7H2,1H3
InChIKeyBYKZJBZKLQACER-UHFFFAOYSA-N
MW231.12 g/mol
LogP3.99
Rot. Bonds4

About 1-chloro-4-(4-chlorobut-1-enyl)-2-methoxybenzene

1-chloro-4-(4-chlorobut-1-enyl)-2-methoxybenzene (PubChem CID 79698072) has the molecular formula C11H12Cl2O and a molecular weight of 231.12 g/mol. Its IUPAC name is 1-chloro-4-(4-chlorobut-1-enyl)-2-methoxybenzene.

Molecular Properties

Compound Name1-chloro-4-(4-chlorobut-1-enyl)-2-methoxybenzene
PubChem CID79698072
Molecular FormulaC11H12Cl2O
Molecular Weight231.12 g/mol
Exact Mass230.03
IUPAC Name1-chloro-4-(4-chlorobut-1-enyl)-2-methoxybenzene
SMILESCOc1cc(C=CCCCl)ccc1Cl
InChIInChI=1S/C11H12Cl2O/c1-14-11-8-9(4-2-3-7-12)5-6-10(11)13/h2,4-6,8H,3,7H2,1H3
InChIKeyBYKZJBZKLQACER-UHFFFAOYSA-N
XLogP3.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.12
LogP ≤ 53.99
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

4-(4-chlorobut-1-enyl)-2-methoxy-1-methylbenzene
CID 170499056
(E)-3-(4-chloro-3-methoxyphenyl)prop-2-en-1-ol
CID 130131205
5-(4-chloro-3-methoxyphenyl)pent-4-enoic acid
CID 171372515
5-(4-chlorobut-1-enyl)-2-methoxybenzaldehyde
CID 170499390
S-[3-(4-chloro-3-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457080
4-(3-azidoprop-1-enyl)-1-chloro-2-methoxybenzene
CID 169461630
2-chloro-4-(4-chlorobut-1-enyl)-1-methylbenzene
CID 170498696
5-(4-chlorobut-1-enyl)-3-methoxypyridin-2-amine
CID 170499115
(E)-3-[5-(4-chlorobut-1-enyl)-2-methoxyphenyl]prop-2-enoic acid
CID 170500047
1,2-dimethoxy-4-[(E)-pent-1-enyl]benzene
CID 12892889
4-chloro-2-(4-chlorobut-1-enyl)-1-methoxybenzene
CID 79019088
4-(3-chloro-4-methoxyphenyl)but-3-enal
CID 91126209

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(4-chlorobut-1-enyl)-2-methoxybenzene?
The IUPAC name of 1-chloro-4-(4-chlorobut-1-enyl)-2-methoxybenzene (CID 79698072) is 1-chloro-4-(4-chlorobut-1-enyl)-2-methoxybenzene.
What is the SMILES notation for 1-chloro-4-(4-chlorobut-1-enyl)-2-methoxybenzene?
The canonical SMILES for 1-chloro-4-(4-chlorobut-1-enyl)-2-methoxybenzene is COc1cc(C=CCCCl)ccc1Cl.
What is the InChIKey of 1-chloro-4-(4-chlorobut-1-enyl)-2-methoxybenzene?
The InChIKey is BYKZJBZKLQACER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O/c1-14-11-8-9(4-2-3-7-12)5-6-10(11)13/h2,4-6,8H,3,7H2,1H3.
What are the key properties of 1-chloro-4-(4-chlorobut-1-enyl)-2-methoxybenzene?
1-chloro-4-(4-chlorobut-1-enyl)-2-methoxybenzene has a molecular weight of 231.12 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(4-chlorobut-1-enyl)-2-methoxybenzene is sourced from PubChem (CID 79698072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).