2-(2,2-dichloroethyl)-5-methoxybenzoate

C10H9Cl2O3- — CID 6920239

IUPAC2-(2,2-dichloroethyl)-5-methoxybenzoate
SMILESCOc1ccc(CC(Cl)Cl)c(C(=O)[O-])c1
InChIInChI=1S/C10H10Cl2O3/c1-15-7-3-2-6(4-9(11)12)8(5-7)10(13)14/h2-3,5,9H,4H2,1H3,(H,13,14)/p-1
InChIKeyKAIPNMLLMNTURT-UHFFFAOYSA-M
MW248.08 g/mol
LogP1.40
Rot. Bonds4

About 2-(2,2-dichloroethyl)-5-methoxybenzoate

2-(2,2-dichloroethyl)-5-methoxybenzoate (PubChem CID 6920239) has the molecular formula C10H9Cl2O3- and a molecular weight of 248.08 g/mol. Its IUPAC name is 2-(2,2-dichloroethyl)-5-methoxybenzoate.

Molecular Properties

Compound Name2-(2,2-dichloroethyl)-5-methoxybenzoate
PubChem CID6920239
Molecular FormulaC10H9Cl2O3-
Molecular Weight248.08 g/mol
Exact Mass246.99
IUPAC Name2-(2,2-dichloroethyl)-5-methoxybenzoate
SMILESCOc1ccc(CC(Cl)Cl)c(C(=O)[O-])c1
InChIInChI=1S/C10H10Cl2O3/c1-15-7-3-2-6(4-9(11)12)8(5-7)10(13)14/h2-3,5,9H,4H2,1H3,(H,13,14)/p-1
InChIKeyKAIPNMLLMNTURT-UHFFFAOYSA-M
XLogP1.40
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.08
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(carboxylatomethyl)-5-methoxybenzoate
CID 2305422
2-ethyl-4-methoxybenzoate
CID 23362607
2,4-dimethoxybenzoate
CID 6947027
2-acetamido-5-methoxybenzoate
CID 6928297
2-[bis(5-methylfuran-2-yl)methyl]-5-methoxybenzoate
CID 7174474
methyl 2-ethyl-5-methoxybenzoate
CID 89096132
2-chloro-3-(4-methoxy-2-nitrophenyl)propanamide
CID 104513136
2,2-dichloro-1-(2,5-dimethoxyphenyl)ethanone
CID 82626892
2-(4-methoxy-2-propan-2-ylphenyl)acetic acid
CID 82054161
2-bromo-1-[2-(bromomethyl)-5-methoxyphenyl]propan-1-one
CID 131405808
methyl 2-chloro-3-(4-methoxy-2-nitrophenyl)propanoate
CID 83194461
2-(2-chloro-5-methoxyphenyl)-2-oxoacetic acid
CID 117305828

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dichloroethyl)-5-methoxybenzoate?
The IUPAC name of 2-(2,2-dichloroethyl)-5-methoxybenzoate (CID 6920239) is 2-(2,2-dichloroethyl)-5-methoxybenzoate.
What is the SMILES notation for 2-(2,2-dichloroethyl)-5-methoxybenzoate?
The canonical SMILES for 2-(2,2-dichloroethyl)-5-methoxybenzoate is COc1ccc(CC(Cl)Cl)c(C(=O)[O-])c1.
What is the InChIKey of 2-(2,2-dichloroethyl)-5-methoxybenzoate?
The InChIKey is KAIPNMLLMNTURT-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10Cl2O3/c1-15-7-3-2-6(4-9(11)12)8(5-7)10(13)14/h2-3,5,9H,4H2,1H3,(H,13,14)/p-1.
What are the key properties of 2-(2,2-dichloroethyl)-5-methoxybenzoate?
2-(2,2-dichloroethyl)-5-methoxybenzoate has a molecular weight of 248.08 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dichloroethyl)-5-methoxybenzoate is sourced from PubChem (CID 6920239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).