2-[chloro-(3,4-diethoxyphenyl)methyl]oxolane

C15H21ClO3 — CID 61083960

IUPAC2-[chloro-(3,4-diethoxyphenyl)methyl]oxolane
SMILESCCOc1ccc(C(Cl)C2CCCO2)cc1OCC
InChIInChI=1S/C15H21ClO3/c1-3-17-12-8-7-11(10-14(12)18-4-2)15(16)13-6-5-9-19-13/h7-8,10,13,15H,3-6,9H2,1-2H3
InChIKeyJZTIUATVTNCFAS-UHFFFAOYSA-N
MW284.78 g/mol
LogP3.94
Rot. Bonds6

About 2-[chloro-(3,4-diethoxyphenyl)methyl]oxolane

2-[chloro-(3,4-diethoxyphenyl)methyl]oxolane (PubChem CID 61083960) has the molecular formula C15H21ClO3 and a molecular weight of 284.78 g/mol. Its IUPAC name is 2-[chloro-(3,4-diethoxyphenyl)methyl]oxolane.

Molecular Properties

Compound Name2-[chloro-(3,4-diethoxyphenyl)methyl]oxolane
PubChem CID61083960
Molecular FormulaC15H21ClO3
Molecular Weight284.78 g/mol
Exact Mass284.12
IUPAC Name2-[chloro-(3,4-diethoxyphenyl)methyl]oxolane
SMILESCCOc1ccc(C(Cl)C2CCCO2)cc1OCC
InChIInChI=1S/C15H21ClO3/c1-3-17-12-8-7-11(10-14(12)18-4-2)15(16)13-6-5-9-19-13/h7-8,10,13,15H,3-6,9H2,1-2H3
InChIKeyJZTIUATVTNCFAS-UHFFFAOYSA-N
XLogP3.94
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.78
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[chloro-(3,4-diethoxyphenyl)methyl]oxolane 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

2-[chloro-(4-methoxy-3-methylphenyl)methyl]oxane
CID 62215181
2-[chloro-(3,4-dichlorophenyl)methyl]oxolane
CID 61086456
2-[chloro-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]oxolane
CID 116525931
2-[(4-bromophenyl)-chloromethyl]oxolane
CID 61081536
2-[chloro(phenyl)methyl]oxolane
CID 11084790
2-[chloro-[2,4-di(propan-2-yl)phenyl]methyl]oxolane
CID 63431574
1-(3-bromo-4-ethoxyphenyl)-N-methyl-1-(oxan-2-yl)methanamine
CID 104657440
(3,4-diethoxyphenyl)-(oxan-4-yl)methanol
CID 62905165
4-(1-chloro-2-ethylbutyl)-1,2-diethoxybenzene
CID 55199459
2-[chloro-(5-ethylthiophen-2-yl)methyl]oxolane
CID 61082899
2-[bromo-(2-ethoxy-5-methylphenyl)methyl]oxane
CID 55057373
N-[1-(3,4-diethoxyphenyl)ethyl]-2-(oxolan-2-ylmethylamino)acetamide;hydrochloride
CID 119682971

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(3,4-diethoxyphenyl)methyl]oxolane?
The IUPAC name of 2-[chloro-(3,4-diethoxyphenyl)methyl]oxolane (CID 61083960) is 2-[chloro-(3,4-diethoxyphenyl)methyl]oxolane.
What is the SMILES notation for 2-[chloro-(3,4-diethoxyphenyl)methyl]oxolane?
The canonical SMILES for 2-[chloro-(3,4-diethoxyphenyl)methyl]oxolane is CCOc1ccc(C(Cl)C2CCCO2)cc1OCC.
What is the InChIKey of 2-[chloro-(3,4-diethoxyphenyl)methyl]oxolane?
The InChIKey is JZTIUATVTNCFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO3/c1-3-17-12-8-7-11(10-14(12)18-4-2)15(16)13-6-5-9-19-13/h7-8,10,13,15H,3-6,9H2,1-2H3.
What are the key properties of 2-[chloro-(3,4-diethoxyphenyl)methyl]oxolane?
2-[chloro-(3,4-diethoxyphenyl)methyl]oxolane has a molecular weight of 284.78 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(3,4-diethoxyphenyl)methyl]oxolane is sourced from PubChem (CID 61083960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).