1-(3-chloro-4,5-dimethoxyphenyl)but-3-en-1-ol

C12H15ClO3 — CID 61380155

IUPAC1-(3-chloro-4,5-dimethoxyphenyl)but-3-en-1-ol
SMILESC=CCC(O)c1cc(Cl)c(OC)c(OC)c1
InChIInChI=1S/C12H15ClO3/c1-4-5-10(14)8-6-9(13)12(16-3)11(7-8)15-2/h4,6-7,10,14H,1,5H2,2-3H3
InChIKeyVFGLTBFOPSJDMA-UHFFFAOYSA-N
MW242.70 g/mol
LogP2.97
Rot. Bonds5

About 1-(3-chloro-4,5-dimethoxyphenyl)but-3-en-1-ol

1-(3-chloro-4,5-dimethoxyphenyl)but-3-en-1-ol (PubChem CID 61380155) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is 1-(3-chloro-4,5-dimethoxyphenyl)but-3-en-1-ol.

Molecular Properties

Compound Name1-(3-chloro-4,5-dimethoxyphenyl)but-3-en-1-ol
PubChem CID61380155
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Name1-(3-chloro-4,5-dimethoxyphenyl)but-3-en-1-ol
SMILESC=CCC(O)c1cc(Cl)c(OC)c(OC)c1
InChIInChI=1S/C12H15ClO3/c1-4-5-10(14)8-6-9(13)12(16-3)11(7-8)15-2/h4,6-7,10,14H,1,5H2,2-3H3
InChIKeyVFGLTBFOPSJDMA-UHFFFAOYSA-N
XLogP2.97
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4,5-dimethoxyphenyl)-N-propylbut-3-en-1-amine
CID 61380659
(1S)-1-(5-chloro-2-methoxyphenyl)but-3-en-1-ol
CID 97293631
(3-chloro-4,5-dimethoxyphenyl)-cyclopentylmethanol
CID 54878443
2-(4-bromothiophen-2-yl)-1-(3-chloro-4,5-dimethoxyphenyl)ethanol
CID 62608419
(1R)-1-(4-methoxy-3-methylphenyl)but-3-en-1-ol
CID 96823282
(3-chloro-4,5-dimethoxyphenyl)-cycloheptylmethanol
CID 82931298
[1-(3-chloro-4,5-dimethoxyphenyl)-3-methylidenepentyl]hydrazine
CID 105204631
2-methoxy-1-(3,4,5-trimethoxyphenyl)ethanol
CID 79566976
2-sulfanyl-1-(3,4,5-trimethoxyphenyl)ethanol
CID 116830062
3-methyl-1-(3,4,5-trimethoxyphenyl)but-3-en-1-ol
CID 115816807
2-amino-1-(3-chloro-4-cyclopropyloxy-5-methoxyphenyl)ethanol
CID 117397818
[1-(3-chloro-4,5-dimethoxyphenyl)-2-cyclopropylethyl]hydrazine
CID 105204535

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4,5-dimethoxyphenyl)but-3-en-1-ol?
The IUPAC name of 1-(3-chloro-4,5-dimethoxyphenyl)but-3-en-1-ol (CID 61380155) is 1-(3-chloro-4,5-dimethoxyphenyl)but-3-en-1-ol.
What is the SMILES notation for 1-(3-chloro-4,5-dimethoxyphenyl)but-3-en-1-ol?
The canonical SMILES for 1-(3-chloro-4,5-dimethoxyphenyl)but-3-en-1-ol is C=CCC(O)c1cc(Cl)c(OC)c(OC)c1.
What is the InChIKey of 1-(3-chloro-4,5-dimethoxyphenyl)but-3-en-1-ol?
The InChIKey is VFGLTBFOPSJDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-4-5-10(14)8-6-9(13)12(16-3)11(7-8)15-2/h4,6-7,10,14H,1,5H2,2-3H3.
What are the key properties of 1-(3-chloro-4,5-dimethoxyphenyl)but-3-en-1-ol?
1-(3-chloro-4,5-dimethoxyphenyl)but-3-en-1-ol has a molecular weight of 242.70 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4,5-dimethoxyphenyl)but-3-en-1-ol is sourced from PubChem (CID 61380155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).