2-(4-chlorobutyl)-2-(4-methoxyphenyl)-1,3-dioxolane

C14H19ClO3 — CID 20547832

IUPAC2-(4-chlorobutyl)-2-(4-methoxyphenyl)-1,3-dioxolane
SMILESCOc1ccc(C2(CCCCCl)OCCO2)cc1
InChIInChI=1S/C14H19ClO3/c1-16-13-6-4-12(5-7-13)14(8-2-3-9-15)17-10-11-18-14/h4-7H,2-3,8-11H2,1H3
InChIKeyHLEMXSKEDMEZFX-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.30
Rot. Bonds6

About 2-(4-chlorobutyl)-2-(4-methoxyphenyl)-1,3-dioxolane

2-(4-chlorobutyl)-2-(4-methoxyphenyl)-1,3-dioxolane (PubChem CID 20547832) has the molecular formula C14H19ClO3 and a molecular weight of 270.76 g/mol. Its IUPAC name is 2-(4-chlorobutyl)-2-(4-methoxyphenyl)-1,3-dioxolane.

Molecular Properties

Compound Name2-(4-chlorobutyl)-2-(4-methoxyphenyl)-1,3-dioxolane
PubChem CID20547832
Molecular FormulaC14H19ClO3
Molecular Weight270.76 g/mol
Exact Mass270.10
IUPAC Name2-(4-chlorobutyl)-2-(4-methoxyphenyl)-1,3-dioxolane
SMILESCOc1ccc(C2(CCCCCl)OCCO2)cc1
InChIInChI=1S/C14H19ClO3/c1-16-13-6-4-12(5-7-13)14(8-2-3-9-15)17-10-11-18-14/h4-7H,2-3,8-11H2,1H3
InChIKeyHLEMXSKEDMEZFX-UHFFFAOYSA-N
XLogP3.30
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloropropyl)-2-(4-methoxyphenyl)-1,3-dioxole
CID 141069387
2-(4-chlorobutyl)-2-(4-chlorophenyl)-1,3-dioxane
CID 20548098
methyl 3-[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]propanoate
CID 69191493
2-(4-chlorobutyl)-2-phenyl-1,3-dioxane
CID 14922407
2-[2-(4-methoxyphenyl)-1,3-dioxan-2-yl]acetaldehyde
CID 46205096
2-[4-[2-(3-chloropropyl)-1,3-dioxolan-2-yl]phenyl]-5,5-dimethyl-1,3,2-dioxaborinane
CID 53441627
4-[2-(4-methylphenyl)-1,3-dioxolan-2-yl]butan-1-ol
CID 121393023
3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-N-methylpropan-1-amine
CID 13335708
[2-(4-pentoxyphenyl)-1,3-dioxolan-2-yl]methanamine
CID 58428365
3-[2-(4-tert-butylphenyl)-1,3-dioxolan-2-yl]propan-1-amine
CID 94275989
2-(4-iodobutyl)-2-phenyl-1,3-dioxolane
CID 15936562
2-ethyl-2-(4-methoxyphenyl)oxirane
CID 62772995

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobutyl)-2-(4-methoxyphenyl)-1,3-dioxolane?
The IUPAC name of 2-(4-chlorobutyl)-2-(4-methoxyphenyl)-1,3-dioxolane (CID 20547832) is 2-(4-chlorobutyl)-2-(4-methoxyphenyl)-1,3-dioxolane.
What is the SMILES notation for 2-(4-chlorobutyl)-2-(4-methoxyphenyl)-1,3-dioxolane?
The canonical SMILES for 2-(4-chlorobutyl)-2-(4-methoxyphenyl)-1,3-dioxolane is COc1ccc(C2(CCCCCl)OCCO2)cc1.
What is the InChIKey of 2-(4-chlorobutyl)-2-(4-methoxyphenyl)-1,3-dioxolane?
The InChIKey is HLEMXSKEDMEZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO3/c1-16-13-6-4-12(5-7-13)14(8-2-3-9-15)17-10-11-18-14/h4-7H,2-3,8-11H2,1H3.
What are the key properties of 2-(4-chlorobutyl)-2-(4-methoxyphenyl)-1,3-dioxolane?
2-(4-chlorobutyl)-2-(4-methoxyphenyl)-1,3-dioxolane has a molecular weight of 270.76 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobutyl)-2-(4-methoxyphenyl)-1,3-dioxolane is sourced from PubChem (CID 20547832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).