methyl 2,4-dichloro-3-(2-pyrrolidin-1-ylethoxy)benzoate

C14H17Cl2NO3 — CID 67768456

IUPACmethyl 2,4-dichloro-3-(2-pyrrolidin-1-ylethoxy)benzoate
SMILESCOC(=O)c1ccc(Cl)c(OCCN2CCCC2)c1Cl
InChIInChI=1S/C14H17Cl2NO3/c1-19-14(18)10-4-5-11(15)13(12(10)16)20-9-8-17-6-2-3-7-17/h4-5H,2-3,6-9H2,1H3
InChIKeyPVQSYMYFUJEHNK-UHFFFAOYSA-N
MW318.20 g/mol
LogP3.25
Rot. Bonds5

About methyl 2,4-dichloro-3-(2-pyrrolidin-1-ylethoxy)benzoate

methyl 2,4-dichloro-3-(2-pyrrolidin-1-ylethoxy)benzoate (PubChem CID 67768456) has the molecular formula C14H17Cl2NO3 and a molecular weight of 318.20 g/mol. Its IUPAC name is methyl 2,4-dichloro-3-(2-pyrrolidin-1-ylethoxy)benzoate.

Molecular Properties

Compound Namemethyl 2,4-dichloro-3-(2-pyrrolidin-1-ylethoxy)benzoate
PubChem CID67768456
Molecular FormulaC14H17Cl2NO3
Molecular Weight318.20 g/mol
Exact Mass317.06
IUPAC Namemethyl 2,4-dichloro-3-(2-pyrrolidin-1-ylethoxy)benzoate
SMILESCOC(=O)c1ccc(Cl)c(OCCN2CCCC2)c1Cl
InChIInChI=1S/C14H17Cl2NO3/c1-19-14(18)10-4-5-11(15)13(12(10)16)20-9-8-17-6-2-3-7-17/h4-5H,2-3,6-9H2,1H3
InChIKeyPVQSYMYFUJEHNK-UHFFFAOYSA-N
XLogP3.25
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2,6-dichloro-3-(2-pyrrolidin-1-ylethoxy)benzoate
CID 54055500
methyl 5-amino-3-chloro-2-(2-piperidin-1-ylethoxy)benzoate
CID 107197723
3-chloro-2-(2-piperidin-1-ylethoxy)benzoic acid
CID 22442061
2,6-dichloro-3-(2-pyrrolidin-1-ylethoxy)benzoic acid;hydrochloride
CID 67768016
methyl 2,6-dichloro-3-(2-morpholin-4-ylethoxy)benzoate;hydrochloride
CID 70084406
1-[1-(2-pyrrolidin-1-ylethoxy)naphthalen-2-yl]ethanone
CID 43474266
2-piperidin-1-ylethyl 2-chlorobenzoate;hydrochloride
CID 6602660
1-[2-(2,4,6-trichlorophenoxy)ethyl]piperidine
CID 5336537
methyl 2-chloro-5-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate
CID 100620923
methyl 6-bromo-3-(2-pyrrolidin-1-ylethoxy)pyridine-2-carboxylate
CID 167230972
1-[2-(2,6-dichlorophenoxy)ethyl]-1,4-diazepane
CID 43162548
4-methoxy-2-(2-piperidin-1-ylethoxy)benzoic acid
CID 22687707

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dichloro-3-(2-pyrrolidin-1-ylethoxy)benzoate?
The IUPAC name of methyl 2,4-dichloro-3-(2-pyrrolidin-1-ylethoxy)benzoate (CID 67768456) is methyl 2,4-dichloro-3-(2-pyrrolidin-1-ylethoxy)benzoate.
What is the SMILES notation for methyl 2,4-dichloro-3-(2-pyrrolidin-1-ylethoxy)benzoate?
The canonical SMILES for methyl 2,4-dichloro-3-(2-pyrrolidin-1-ylethoxy)benzoate is COC(=O)c1ccc(Cl)c(OCCN2CCCC2)c1Cl.
What is the InChIKey of methyl 2,4-dichloro-3-(2-pyrrolidin-1-ylethoxy)benzoate?
The InChIKey is PVQSYMYFUJEHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO3/c1-19-14(18)10-4-5-11(15)13(12(10)16)20-9-8-17-6-2-3-7-17/h4-5H,2-3,6-9H2,1H3.
What are the key properties of methyl 2,4-dichloro-3-(2-pyrrolidin-1-ylethoxy)benzoate?
methyl 2,4-dichloro-3-(2-pyrrolidin-1-ylethoxy)benzoate has a molecular weight of 318.20 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dichloro-3-(2-pyrrolidin-1-ylethoxy)benzoate is sourced from PubChem (CID 67768456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).