methyl 3-chloro-4-[2-(4-methoxyphenoxy)ethoxy]benzoate

C17H17ClO5 — CID 112772161

IUPACmethyl 3-chloro-4-[2-(4-methoxyphenoxy)ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCOc2ccc(OC)cc2)c(Cl)c1
InChIInChI=1S/C17H17ClO5/c1-20-13-4-6-14(7-5-13)22-9-10-23-16-8-3-12(11-15(16)18)17(19)21-2/h3-8,11H,9-10H2,1-2H3
InChIKeyOUPBBIGWUAHKDF-UHFFFAOYSA-N
MW336.77 g/mol
LogP3.59
Rot. Bonds7

About methyl 3-chloro-4-[2-(4-methoxyphenoxy)ethoxy]benzoate

methyl 3-chloro-4-[2-(4-methoxyphenoxy)ethoxy]benzoate (PubChem CID 112772161) has the molecular formula C17H17ClO5 and a molecular weight of 336.77 g/mol. Its IUPAC name is methyl 3-chloro-4-[2-(4-methoxyphenoxy)ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[2-(4-methoxyphenoxy)ethoxy]benzoate
PubChem CID112772161
Molecular FormulaC17H17ClO5
Molecular Weight336.77 g/mol
Exact Mass336.08
IUPAC Namemethyl 3-chloro-4-[2-(4-methoxyphenoxy)ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCOc2ccc(OC)cc2)c(Cl)c1
InChIInChI=1S/C17H17ClO5/c1-20-13-4-6-14(7-5-13)22-9-10-23-16-8-3-12(11-15(16)18)17(19)21-2/h3-8,11H,9-10H2,1-2H3
InChIKeyOUPBBIGWUAHKDF-UHFFFAOYSA-N
XLogP3.59
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.77
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2-bromoethoxy)-3-chlorobenzoate
CID 54595805
methanamine;methyl 3-chloro-4-ethoxybenzoate
CID 23512246
methyl 3-bromo-4-(2-phenoxyethoxy)benzoate
CID 54793322
3-chloro-4-[2-(4-methoxyphenoxy)ethoxy]aniline
CID 62057318
methyl 3-chloro-4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzoate
CID 55578098
methyl 4-methoxy-3-(2-methoxyethoxy)benzoate
CID 66876699
(4-methoxyphenyl) 3-chloro-4-(4-methoxybenzoyl)oxybenzoate
CID 118425827
dimethyl 5-[2-(2-chlorophenoxy)ethoxy]benzene-1,3-dicarboxylate
CID 17391117
3-chloro-4-[2-(4-fluorophenoxy)ethoxy]benzoic acid
CID 45418727
2,4-dichloro-1-[3-(4-methoxyphenoxy)propoxy]benzene
CID 2252113
methyl 3-methoxy-4-[3-(2-methoxy-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 15167932
methyl 3-amino-4-(2-phenoxyethoxy)benzoate
CID 61305621

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[2-(4-methoxyphenoxy)ethoxy]benzoate?
The IUPAC name of methyl 3-chloro-4-[2-(4-methoxyphenoxy)ethoxy]benzoate (CID 112772161) is methyl 3-chloro-4-[2-(4-methoxyphenoxy)ethoxy]benzoate.
What is the SMILES notation for methyl 3-chloro-4-[2-(4-methoxyphenoxy)ethoxy]benzoate?
The canonical SMILES for methyl 3-chloro-4-[2-(4-methoxyphenoxy)ethoxy]benzoate is COC(=O)c1ccc(OCCOc2ccc(OC)cc2)c(Cl)c1.
What is the InChIKey of methyl 3-chloro-4-[2-(4-methoxyphenoxy)ethoxy]benzoate?
The InChIKey is OUPBBIGWUAHKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO5/c1-20-13-4-6-14(7-5-13)22-9-10-23-16-8-3-12(11-15(16)18)17(19)21-2/h3-8,11H,9-10H2,1-2H3.
What are the key properties of methyl 3-chloro-4-[2-(4-methoxyphenoxy)ethoxy]benzoate?
methyl 3-chloro-4-[2-(4-methoxyphenoxy)ethoxy]benzoate has a molecular weight of 336.77 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[2-(4-methoxyphenoxy)ethoxy]benzoate is sourced from PubChem (CID 112772161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).