methyl 3,5-bis(2-chloroethoxy)benzoate

C12H14Cl2O4 — CID 100923076

IUPACmethyl 3,5-bis(2-chloroethoxy)benzoate
SMILESCOC(=O)c1cc(OCCCl)cc(OCCCl)c1
InChIInChI=1S/C12H14Cl2O4/c1-16-12(15)9-6-10(17-4-2-13)8-11(7-9)18-5-3-14/h6-8H,2-5H2,1H3
InChIKeyODSLEBFUCJNSLF-UHFFFAOYSA-N
MW293.15 g/mol
LogP2.71
Rot. Bonds7

About methyl 3,5-bis(2-chloroethoxy)benzoate

methyl 3,5-bis(2-chloroethoxy)benzoate (PubChem CID 100923076) has the molecular formula C12H14Cl2O4 and a molecular weight of 293.15 g/mol. Its IUPAC name is methyl 3,5-bis(2-chloroethoxy)benzoate.

Molecular Properties

Compound Namemethyl 3,5-bis(2-chloroethoxy)benzoate
PubChem CID100923076
Molecular FormulaC12H14Cl2O4
Molecular Weight293.15 g/mol
Exact Mass292.03
IUPAC Namemethyl 3,5-bis(2-chloroethoxy)benzoate
SMILESCOC(=O)c1cc(OCCCl)cc(OCCCl)c1
InChIInChI=1S/C12H14Cl2O4/c1-16-12(15)9-6-10(17-4-2-13)8-11(7-9)18-5-3-14/h6-8H,2-5H2,1H3
InChIKeyODSLEBFUCJNSLF-UHFFFAOYSA-N
XLogP2.71
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.15
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3,5-bis(2-fluoroethoxy)benzoate
CID 86609559
dimethyl 5-[2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene-1,3-dicarboxylate
CID 57387038
methyl 3-pentadecoxy-5-undecoxybenzoate
CID 166142932
methyl 3,5-di(nonoxy)benzoate
CID 69305989
methyl 3,5-bis(4-oxobutoxy)benzoate
CID 11209019
3-methoxycarbonyl-5-(2-methoxyethoxy)benzoate
CID 170984662
methyl 3,5-bis(prop-2-ynoxy)benzoate
CID 3566176
methyl 3,5-bis[3-(4-phenylphenoxy)propoxy]benzoate
CID 15233464
dimethyl 5-[2-(2-chlorophenoxy)ethoxy]benzene-1,3-dicarboxylate
CID 17391117
methyl 3,5-bis[3-(4-phenylmethoxyphenoxy)propoxy]benzoate
CID 54529309
dimethyl 5-[[3-[[3,5-bis[[3,5-bis[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenoxy]methyl]phenyl]methoxy]-5-[[3,5-bis(methoxycarbonyl)phenoxy]methyl]phenyl]methoxy]benzene-1,3-dicarboxylate
CID 23245644
dimethyl 5-(cyanomethoxy)benzene-1,3-dicarboxylate
CID 8536461

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-bis(2-chloroethoxy)benzoate?
The IUPAC name of methyl 3,5-bis(2-chloroethoxy)benzoate (CID 100923076) is methyl 3,5-bis(2-chloroethoxy)benzoate.
What is the SMILES notation for methyl 3,5-bis(2-chloroethoxy)benzoate?
The canonical SMILES for methyl 3,5-bis(2-chloroethoxy)benzoate is COC(=O)c1cc(OCCCl)cc(OCCCl)c1.
What is the InChIKey of methyl 3,5-bis(2-chloroethoxy)benzoate?
The InChIKey is ODSLEBFUCJNSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O4/c1-16-12(15)9-6-10(17-4-2-13)8-11(7-9)18-5-3-14/h6-8H,2-5H2,1H3.
What are the key properties of methyl 3,5-bis(2-chloroethoxy)benzoate?
methyl 3,5-bis(2-chloroethoxy)benzoate has a molecular weight of 293.15 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-bis(2-chloroethoxy)benzoate is sourced from PubChem (CID 100923076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).