methyl 5-[[2-(3-chlorophenoxy)ethyl-methylamino]methyl]furan-2-carboxylate

C16H18ClNO4 — CID 55431674

IUPACmethyl 5-[[2-(3-chlorophenoxy)ethyl-methylamino]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN(C)CCOc2cccc(Cl)c2)o1
InChIInChI=1S/C16H18ClNO4/c1-18(8-9-21-13-5-3-4-12(17)10-13)11-14-6-7-15(22-14)16(19)20-2/h3-7,10H,8-9,11H2,1-2H3
InChIKeyGWLHRMAUSPSNQZ-UHFFFAOYSA-N
MW323.78 g/mol
LogP3.23
Rot. Bonds7

About methyl 5-[[2-(3-chlorophenoxy)ethyl-methylamino]methyl]furan-2-carboxylate

methyl 5-[[2-(3-chlorophenoxy)ethyl-methylamino]methyl]furan-2-carboxylate (PubChem CID 55431674) has the molecular formula C16H18ClNO4 and a molecular weight of 323.78 g/mol. Its IUPAC name is methyl 5-[[2-(3-chlorophenoxy)ethyl-methylamino]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-(3-chlorophenoxy)ethyl-methylamino]methyl]furan-2-carboxylate
PubChem CID55431674
Molecular FormulaC16H18ClNO4
Molecular Weight323.78 g/mol
Exact Mass323.09
IUPAC Namemethyl 5-[[2-(3-chlorophenoxy)ethyl-methylamino]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN(C)CCOc2cccc(Cl)c2)o1
InChIInChI=1S/C16H18ClNO4/c1-18(8-9-21-13-5-3-4-12(17)10-13)11-14-6-7-15(22-14)16(19)20-2/h3-7,10H,8-9,11H2,1-2H3
InChIKeyGWLHRMAUSPSNQZ-UHFFFAOYSA-N
XLogP3.23
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[2-(3-chlorophenoxy)ethyl-methylamino]butanoate
CID 62011529
2-(3-chlorophenoxy)-N-[(6-chloro-3-pyridinyl)methyl]-N-methylethanamine
CID 55537534
2-[3-(3-chlorophenoxy)propyl-methylamino]-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 60507099
methyl 3-(3-chlorophenoxy)propanoate
CID 28940074
methyl 2-[2-(3-chlorophenoxy)ethyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 62954669
2-(3-chlorophenoxy)-N-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]ethanamine
CID 131934164
N-[2-(3-chlorophenoxy)ethyl]-5-(2-chlorophenyl)-N-methylfuran-2-carboxamide
CID 18277180
methyl 5-[[(3-ethoxy-3-oxopropyl)-methylamino]methyl]furan-2-carboxylate
CID 62012233
3-[2-[(3-chlorophenyl)methyl-methylamino]ethoxy]aniline
CID 61413705
2-(3-chlorophenoxy)-N-methyl-N-[(2-propan-2-ylpyrimidin-5-yl)methyl]ethanamine
CID 131891193
2-[2-(3-chlorophenoxy)ethyl-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 17448221
2-(3-bromophenoxy)-N-methyl-N-[(5-methylfuran-2-yl)methyl]ethanamine
CID 60646267

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-(3-chlorophenoxy)ethyl-methylamino]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[2-(3-chlorophenoxy)ethyl-methylamino]methyl]furan-2-carboxylate (CID 55431674) is methyl 5-[[2-(3-chlorophenoxy)ethyl-methylamino]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[2-(3-chlorophenoxy)ethyl-methylamino]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[2-(3-chlorophenoxy)ethyl-methylamino]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN(C)CCOc2cccc(Cl)c2)o1.
What is the InChIKey of methyl 5-[[2-(3-chlorophenoxy)ethyl-methylamino]methyl]furan-2-carboxylate?
The InChIKey is GWLHRMAUSPSNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO4/c1-18(8-9-21-13-5-3-4-12(17)10-13)11-14-6-7-15(22-14)16(19)20-2/h3-7,10H,8-9,11H2,1-2H3.
What are the key properties of methyl 5-[[2-(3-chlorophenoxy)ethyl-methylamino]methyl]furan-2-carboxylate?
methyl 5-[[2-(3-chlorophenoxy)ethyl-methylamino]methyl]furan-2-carboxylate has a molecular weight of 323.78 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-(3-chlorophenoxy)ethyl-methylamino]methyl]furan-2-carboxylate is sourced from PubChem (CID 55431674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).