2-[2-(2-chloroethoxy)ethoxy]-2-(4,5-dimethoxy-2-nitrophenyl)ethanol

C14H20ClNO7 — CID 15360999

IUPAC2-[2-(2-chloroethoxy)ethoxy]-2-(4,5-dimethoxy-2-nitrophenyl)ethanol
SMILESCOc1cc(C(CO)OCCOCCCl)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C14H20ClNO7/c1-20-12-7-10(11(16(18)19)8-13(12)21-2)14(9-17)23-6-5-22-4-3-15/h7-8,14,17H,3-6,9H2,1-2H3
InChIKeyXUWZKBWOPXRBKN-UHFFFAOYSA-N
MW349.77 g/mol
LogP1.92
Rot. Bonds11

About 2-[2-(2-chloroethoxy)ethoxy]-2-(4,5-dimethoxy-2-nitrophenyl)ethanol

2-[2-(2-chloroethoxy)ethoxy]-2-(4,5-dimethoxy-2-nitrophenyl)ethanol (PubChem CID 15360999) has the molecular formula C14H20ClNO7 and a molecular weight of 349.77 g/mol. Its IUPAC name is 2-[2-(2-chloroethoxy)ethoxy]-2-(4,5-dimethoxy-2-nitrophenyl)ethanol.

Molecular Properties

Compound Name2-[2-(2-chloroethoxy)ethoxy]-2-(4,5-dimethoxy-2-nitrophenyl)ethanol
PubChem CID15360999
Molecular FormulaC14H20ClNO7
Molecular Weight349.77 g/mol
Exact Mass349.09
IUPAC Name2-[2-(2-chloroethoxy)ethoxy]-2-(4,5-dimethoxy-2-nitrophenyl)ethanol
SMILESCOc1cc(C(CO)OCCOCCCl)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C14H20ClNO7/c1-20-12-7-10(11(16(18)19)8-13(12)21-2)14(9-17)23-6-5-22-4-3-15/h7-8,14,17H,3-6,9H2,1-2H3
InChIKeyXUWZKBWOPXRBKN-UHFFFAOYSA-N
XLogP1.92
TPSA100.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloroethoxy)ethoxy]-2-(4,5-dimethoxy-2-nitrophenyl)ethanol?
The IUPAC name of 2-[2-(2-chloroethoxy)ethoxy]-2-(4,5-dimethoxy-2-nitrophenyl)ethanol (CID 15360999) is 2-[2-(2-chloroethoxy)ethoxy]-2-(4,5-dimethoxy-2-nitrophenyl)ethanol.
What is the SMILES notation for 2-[2-(2-chloroethoxy)ethoxy]-2-(4,5-dimethoxy-2-nitrophenyl)ethanol?
The canonical SMILES for 2-[2-(2-chloroethoxy)ethoxy]-2-(4,5-dimethoxy-2-nitrophenyl)ethanol is COc1cc(C(CO)OCCOCCCl)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 2-[2-(2-chloroethoxy)ethoxy]-2-(4,5-dimethoxy-2-nitrophenyl)ethanol?
The InChIKey is XUWZKBWOPXRBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO7/c1-20-12-7-10(11(16(18)19)8-13(12)21-2)14(9-17)23-6-5-22-4-3-15/h7-8,14,17H,3-6,9H2,1-2H3.
What are the key properties of 2-[2-(2-chloroethoxy)ethoxy]-2-(4,5-dimethoxy-2-nitrophenyl)ethanol?
2-[2-(2-chloroethoxy)ethoxy]-2-(4,5-dimethoxy-2-nitrophenyl)ethanol has a molecular weight of 349.77 g/mol, XLogP of 1.92, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloroethoxy)ethoxy]-2-(4,5-dimethoxy-2-nitrophenyl)ethanol is sourced from PubChem (CID 15360999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).