methyl 5-chloro-2-(2-chloroethoxy)benzoate

C10H10Cl2O3 — CID 66846837

IUPACmethyl 5-chloro-2-(2-chloroethoxy)benzoate
SMILESCOC(=O)c1cc(Cl)ccc1OCCCl
InChIInChI=1S/C10H10Cl2O3/c1-14-10(13)8-6-7(12)2-3-9(8)15-5-4-11/h2-3,6H,4-5H2,1H3
InChIKeyXPOMSHUZFGUHAX-UHFFFAOYSA-N
MW249.09 g/mol
LogP2.74
Rot. Bonds4

About methyl 5-chloro-2-(2-chloroethoxy)benzoate

methyl 5-chloro-2-(2-chloroethoxy)benzoate (PubChem CID 66846837) has the molecular formula C10H10Cl2O3 and a molecular weight of 249.09 g/mol. Its IUPAC name is methyl 5-chloro-2-(2-chloroethoxy)benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-(2-chloroethoxy)benzoate
PubChem CID66846837
Molecular FormulaC10H10Cl2O3
Molecular Weight249.09 g/mol
Exact Mass248.00
IUPAC Namemethyl 5-chloro-2-(2-chloroethoxy)benzoate
SMILESCOC(=O)c1cc(Cl)ccc1OCCCl
InChIInChI=1S/C10H10Cl2O3/c1-14-10(13)8-6-7(12)2-3-9(8)15-5-4-11/h2-3,6H,4-5H2,1H3
InChIKeyXPOMSHUZFGUHAX-UHFFFAOYSA-N
XLogP2.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.09
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 5-chloro-2-(2-chloroethoxy)benzoate 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

methyl 2-but-2-ynoxy-5-chlorobenzoate
CID 121012121
methyl 5-chloro-2-cyclopropyloxybenzoate
CID 66846877
methyl 2-(2-aminoethoxy)-4-chlorobenzoate
CID 139394772
methyl 2-butoxy-4-chlorobenzoate
CID 78846722
4-chloro-2-(2-chloroethoxy)-1-methoxybenzene
CID 19982180
1-methoxyethyl 5-chloro-2-(2-methoxyethoxy)benzoate
CID 69018130
methyl 2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]-5-chlorobenzoate
CID 94172138
5-chloro-2-(4-methoxybutoxy)benzoic acid
CID 104646799
5-chloro-2-propoxybenzoyl chloride
CID 12863236
1-[5-chloro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethanone
CID 104563243
methyl 2-(6-chlorohexoxy)benzoate
CID 55053094
2-butoxy-5-chlorobenzohydrazide
CID 54795706

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-(2-chloroethoxy)benzoate?
The IUPAC name of methyl 5-chloro-2-(2-chloroethoxy)benzoate (CID 66846837) is methyl 5-chloro-2-(2-chloroethoxy)benzoate.
What is the SMILES notation for methyl 5-chloro-2-(2-chloroethoxy)benzoate?
The canonical SMILES for methyl 5-chloro-2-(2-chloroethoxy)benzoate is COC(=O)c1cc(Cl)ccc1OCCCl.
What is the InChIKey of methyl 5-chloro-2-(2-chloroethoxy)benzoate?
The InChIKey is XPOMSHUZFGUHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2O3/c1-14-10(13)8-6-7(12)2-3-9(8)15-5-4-11/h2-3,6H,4-5H2,1H3.
What are the key properties of methyl 5-chloro-2-(2-chloroethoxy)benzoate?
methyl 5-chloro-2-(2-chloroethoxy)benzoate has a molecular weight of 249.09 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-(2-chloroethoxy)benzoate is sourced from PubChem (CID 66846837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).