(1S)-1-(5-chloro-2-methoxyphenyl)but-3-en-1-ol

C11H13ClO2 — CID 97293631

IUPAC(1S)-1-(5-chloro-2-methoxyphenyl)but-3-en-1-ol
SMILESC=CC[C@H](O)c1cc(Cl)ccc1OC
InChIInChI=1S/C11H13ClO2/c1-3-4-10(13)9-7-8(12)5-6-11(9)14-2/h3,5-7,10,13H,1,4H2,2H3/t10-/m0/s1
InChIKeyADXAYDYDYCHVQE-JTQLQIEISA-N
MW212.68 g/mol
LogP2.96
Rot. Bonds4

About (1S)-1-(5-chloro-2-methoxyphenyl)but-3-en-1-ol

(1S)-1-(5-chloro-2-methoxyphenyl)but-3-en-1-ol (PubChem CID 97293631) has the molecular formula C11H13ClO2 and a molecular weight of 212.68 g/mol. Its IUPAC name is (1S)-1-(5-chloro-2-methoxyphenyl)but-3-en-1-ol.

Molecular Properties

Compound Name(1S)-1-(5-chloro-2-methoxyphenyl)but-3-en-1-ol
PubChem CID97293631
Molecular FormulaC11H13ClO2
Molecular Weight212.68 g/mol
Exact Mass212.06
IUPAC Name(1S)-1-(5-chloro-2-methoxyphenyl)but-3-en-1-ol
SMILESC=CC[C@H](O)c1cc(Cl)ccc1OC
InChIInChI=1S/C11H13ClO2/c1-3-4-10(13)9-7-8(12)5-6-11(9)14-2/h3,5-7,10,13H,1,4H2,2H3/t10-/m0/s1
InChIKeyADXAYDYDYCHVQE-JTQLQIEISA-N
XLogP2.96
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S)-1-(5-chloro-2-methoxyphenyl)but-3-en-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-1-(5-chloro-2-methoxyphenyl)but-3-en-1-amine;hydrochloride
CID 171215027
2-(4-bromophenyl)-1-(5-chloro-2-methoxyphenyl)ethanol
CID 62790115
1-(4-chloro-2-methylphenyl)but-3-en-1-ol
CID 2757691
1-(5-chloro-2-methoxyphenyl)-2-(1,3-dioxolan-2-yl)ethanol
CID 103547438
1-(5-chloro-2-methoxyphenyl)-4-methylsulfonylbutan-1-ol
CID 115780241
1-(5-chloro-2-methoxyphenyl)-2-pyridin-4-ylethanol
CID 55116184
1-(5-chloro-2-methoxyphenyl)-2-(4-iodophenyl)ethanol
CID 115802739
(1R)-1-(5-chloro-2-methoxyphenyl)prop-2-en-1-amine
CID 131139061
1-(5-chloro-2-methoxyphenyl)-2-phenoxyethanol
CID 62790142
1-(5-chloro-2-methoxyphenyl)-3-methylsulfonylpropan-1-ol
CID 115790708
2-(4-bromophenyl)sulfanyl-1-(5-chloro-2-methoxyphenyl)ethanol
CID 66056664
1-(5-chloro-2-methoxyphenyl)-2-(thian-4-yl)ethanol
CID 105092179

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(5-chloro-2-methoxyphenyl)but-3-en-1-ol?
The IUPAC name of (1S)-1-(5-chloro-2-methoxyphenyl)but-3-en-1-ol (CID 97293631) is (1S)-1-(5-chloro-2-methoxyphenyl)but-3-en-1-ol.
What is the SMILES notation for (1S)-1-(5-chloro-2-methoxyphenyl)but-3-en-1-ol?
The canonical SMILES for (1S)-1-(5-chloro-2-methoxyphenyl)but-3-en-1-ol is C=CC[C@H](O)c1cc(Cl)ccc1OC.
What is the InChIKey of (1S)-1-(5-chloro-2-methoxyphenyl)but-3-en-1-ol?
The InChIKey is ADXAYDYDYCHVQE-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13ClO2/c1-3-4-10(13)9-7-8(12)5-6-11(9)14-2/h3,5-7,10,13H,1,4H2,2H3/t10-/m0/s1.
What are the key properties of (1S)-1-(5-chloro-2-methoxyphenyl)but-3-en-1-ol?
(1S)-1-(5-chloro-2-methoxyphenyl)but-3-en-1-ol has a molecular weight of 212.68 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(5-chloro-2-methoxyphenyl)but-3-en-1-ol is sourced from PubChem (CID 97293631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).