methyl 5-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]-1-benzofuran-2-carboxylate

C20H20ClNO5 — CID 139694909

IUPACmethyl 5-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1cc2cc(OCCNC[C@H](O)c3cccc(Cl)c3)ccc2o1
InChIInChI=1S/C20H20ClNO5/c1-25-20(24)19-11-14-10-16(5-6-18(14)27-19)26-8-7-22-12-17(23)13-3-2-4-15(21)9-13/h2-6,9-11,17,22-23H,7-8,12H2,1H3/t17-/m0/s1
InChIKeyDGYWKNWPYHEDCX-KRWDZBQOSA-N
MW389.84 g/mol
LogP3.57
Rot. Bonds8

About methyl 5-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]-1-benzofuran-2-carboxylate

methyl 5-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]-1-benzofuran-2-carboxylate (PubChem CID 139694909) has the molecular formula C20H20ClNO5 and a molecular weight of 389.84 g/mol. Its IUPAC name is methyl 5-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]-1-benzofuran-2-carboxylate
PubChem CID139694909
Molecular FormulaC20H20ClNO5
Molecular Weight389.84 g/mol
Exact Mass389.10
IUPAC Namemethyl 5-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1cc2cc(OCCNC[C@H](O)c3cccc(Cl)c3)ccc2o1
InChIInChI=1S/C20H20ClNO5/c1-25-20(24)19-11-14-10-16(5-6-18(14)27-19)26-8-7-22-12-17(23)13-3-2-4-15(21)9-13/h2-6,9-11,17,22-23H,7-8,12H2,1H3/t17-/m0/s1
InChIKeyDGYWKNWPYHEDCX-KRWDZBQOSA-N
XLogP3.57
TPSA80.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]-1-benzofuran-2-carboxylate
CID 67665235
(1R)-1-(3-chlorophenyl)-2-[2-[[2-(1,2-oxazol-3-yl)-1-benzofuran-5-yl]oxy]ethylamino]ethanol
CID 22872431
2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]acetamide;hydrochloride
CID 67791193
4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-propan-2-yloxybenzoic acid
CID 69103207
2-butoxy-4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]benzoic acid;hydrochloride
CID 69102577
2-[2-(4-aminophenyl)ethylamino]-1-(3-chlorophenyl)ethanol
CID 18521685
4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)benzoic acid;hydrochloride
CID 69102769
(1R)-1-(3-chlorophenyl)-2-[2-[4-[(2R)-2-[[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]ethylamino]ethanol;hydrate
CID 44522810
methyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate
CID 90768243
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]benzoic acid
CID 24824228
2-[4-[2-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]ethoxy]phenyl]acetamide
CID 54157516
methyl 5-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]methyl]furan-2-carboxylate
CID 19874519

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]-1-benzofuran-2-carboxylate?
The IUPAC name of methyl 5-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]-1-benzofuran-2-carboxylate (CID 139694909) is methyl 5-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 5-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl 5-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]-1-benzofuran-2-carboxylate is COC(=O)c1cc2cc(OCCNC[C@H](O)c3cccc(Cl)c3)ccc2o1.
What is the InChIKey of methyl 5-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]-1-benzofuran-2-carboxylate?
The InChIKey is DGYWKNWPYHEDCX-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20ClNO5/c1-25-20(24)19-11-14-10-16(5-6-18(14)27-19)26-8-7-22-12-17(23)13-3-2-4-15(21)9-13/h2-6,9-11,17,22-23H,7-8,12H2,1H3/t17-/m0/s1.
What are the key properties of methyl 5-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]-1-benzofuran-2-carboxylate?
methyl 5-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]-1-benzofuran-2-carboxylate has a molecular weight of 389.84 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 139694909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).