1,3-dichloro-2-(2,2-diethoxyethoxy)benzene

C12H16Cl2O3 — CID 2781949

IUPAC1,3-dichloro-2-(2,2-diethoxyethoxy)benzene
SMILESCCOC(COc1c(Cl)cccc1Cl)OCC
InChIInChI=1S/C12H16Cl2O3/c1-3-15-11(16-4-2)8-17-12-9(13)6-5-7-10(12)14/h5-7,11H,3-4,8H2,1-2H3
InChIKeyRCGUDGMNTDETBY-UHFFFAOYSA-N
MW279.16 g/mol
LogP3.77
Rot. Bonds7

About 1,3-dichloro-2-(2,2-diethoxyethoxy)benzene

1,3-dichloro-2-(2,2-diethoxyethoxy)benzene (PubChem CID 2781949) has the molecular formula C12H16Cl2O3 and a molecular weight of 279.16 g/mol. Its IUPAC name is 1,3-dichloro-2-(2,2-diethoxyethoxy)benzene.

Molecular Properties

Compound Name1,3-dichloro-2-(2,2-diethoxyethoxy)benzene
PubChem CID2781949
Molecular FormulaC12H16Cl2O3
Molecular Weight279.16 g/mol
Exact Mass278.05
IUPAC Name1,3-dichloro-2-(2,2-diethoxyethoxy)benzene
SMILESCCOC(COc1c(Cl)cccc1Cl)OCC
InChIInChI=1S/C12H16Cl2O3/c1-3-15-11(16-4-2)8-17-12-9(13)6-5-7-10(12)14/h5-7,11H,3-4,8H2,1-2H3
InChIKeyRCGUDGMNTDETBY-UHFFFAOYSA-N
XLogP3.77
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.16
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-(2,2-diethoxyethoxy)benzene?
The IUPAC name of 1,3-dichloro-2-(2,2-diethoxyethoxy)benzene (CID 2781949) is 1,3-dichloro-2-(2,2-diethoxyethoxy)benzene.
What is the SMILES notation for 1,3-dichloro-2-(2,2-diethoxyethoxy)benzene?
The canonical SMILES for 1,3-dichloro-2-(2,2-diethoxyethoxy)benzene is CCOC(COc1c(Cl)cccc1Cl)OCC.
What is the InChIKey of 1,3-dichloro-2-(2,2-diethoxyethoxy)benzene?
The InChIKey is RCGUDGMNTDETBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2O3/c1-3-15-11(16-4-2)8-17-12-9(13)6-5-7-10(12)14/h5-7,11H,3-4,8H2,1-2H3.
What are the key properties of 1,3-dichloro-2-(2,2-diethoxyethoxy)benzene?
1,3-dichloro-2-(2,2-diethoxyethoxy)benzene has a molecular weight of 279.16 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-(2,2-diethoxyethoxy)benzene is sourced from PubChem (CID 2781949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).