4-[4-chloro-3-(chloromethyl)phenyl]but-3-en-1-ol

C11H12Cl2O — CID 170476378

IUPAC4-[4-chloro-3-(chloromethyl)phenyl]but-3-en-1-ol
SMILESOCCC=Cc1ccc(Cl)c(CCl)c1
InChIInChI=1S/C11H12Cl2O/c12-8-10-7-9(3-1-2-6-14)4-5-11(10)13/h1,3-5,7,14H,2,6,8H2
InChIKeyOVFSUQKCYMFDLP-UHFFFAOYSA-N
MW231.12 g/mol
LogP3.47
Rot. Bonds4

About 4-[4-chloro-3-(chloromethyl)phenyl]but-3-en-1-ol

4-[4-chloro-3-(chloromethyl)phenyl]but-3-en-1-ol (PubChem CID 170476378) has the molecular formula C11H12Cl2O and a molecular weight of 231.12 g/mol. Its IUPAC name is 4-[4-chloro-3-(chloromethyl)phenyl]but-3-en-1-ol.

Molecular Properties

Compound Name4-[4-chloro-3-(chloromethyl)phenyl]but-3-en-1-ol
PubChem CID170476378
Molecular FormulaC11H12Cl2O
Molecular Weight231.12 g/mol
Exact Mass230.03
IUPAC Name4-[4-chloro-3-(chloromethyl)phenyl]but-3-en-1-ol
SMILESOCCC=Cc1ccc(Cl)c(CCl)c1
InChIInChI=1S/C11H12Cl2O/c12-8-10-7-9(3-1-2-6-14)4-5-11(10)13/h1,3-5,7,14H,2,6,8H2
InChIKeyOVFSUQKCYMFDLP-UHFFFAOYSA-N
XLogP3.47
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.12
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-chloro-3-(chloromethyl)phenyl]but-3-enyl]acetamide
CID 170488489
(Z)-4-(4-chlorophenyl)but-3-en-1-ol
CID 117268088
4-(3-azidoprop-1-enyl)-1-chloro-2-(chloromethyl)benzene
CID 169461583
[5-(3-bromoprop-1-enyl)-2-chlorophenyl]methanol
CID 169475368
2-[2-fluoro-5-(4-hydroxybut-1-enyl)phenyl]acetic acid
CID 170477059
4-naphthalen-2-ylbut-3-en-1-ol
CID 54291326
4-(1H-indol-6-yl)but-3-en-1-ol
CID 170476703
2-fluoro-5-(4-hydroxybut-1-enyl)phenol
CID 170476152
6-(4-hydroxybut-1-enyl)-2,3-dihydroinden-1-one
CID 170476722
3-[3-(chloromethyl)-4-methoxyphenyl]prop-2-en-1-ol
CID 169454426
2-chloro-5-(3-chloroprop-1-enyl)phenol
CID 169476940
3-(3-amino-4-chlorophenyl)prop-2-en-1-ol
CID 169453053

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-(chloromethyl)phenyl]but-3-en-1-ol?
The IUPAC name of 4-[4-chloro-3-(chloromethyl)phenyl]but-3-en-1-ol (CID 170476378) is 4-[4-chloro-3-(chloromethyl)phenyl]but-3-en-1-ol.
What is the SMILES notation for 4-[4-chloro-3-(chloromethyl)phenyl]but-3-en-1-ol?
The canonical SMILES for 4-[4-chloro-3-(chloromethyl)phenyl]but-3-en-1-ol is OCCC=Cc1ccc(Cl)c(CCl)c1.
What is the InChIKey of 4-[4-chloro-3-(chloromethyl)phenyl]but-3-en-1-ol?
The InChIKey is OVFSUQKCYMFDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O/c12-8-10-7-9(3-1-2-6-14)4-5-11(10)13/h1,3-5,7,14H,2,6,8H2.
What are the key properties of 4-[4-chloro-3-(chloromethyl)phenyl]but-3-en-1-ol?
4-[4-chloro-3-(chloromethyl)phenyl]but-3-en-1-ol has a molecular weight of 231.12 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-(chloromethyl)phenyl]but-3-en-1-ol is sourced from PubChem (CID 170476378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).