ethyl 4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate

C18H25NO5 — CID 913103

IUPACethyl 4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2cccc(OC[C@@H](O)CNC(C)C)c2c1C
InChIInChI=1S/C18H25NO5/c1-5-22-18(21)17-12(4)16-14(7-6-8-15(16)24-17)23-10-13(20)9-19-11(2)3/h6-8,11,13,19-20H,5,9-10H2,1-4H3/t13-/m0/s1
InChIKeyQVJVMNUTCGTBCH-ZDUSSCGKSA-N
MW335.40 g/mol
LogP2.66
Rot. Bonds8

About ethyl 4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate

ethyl 4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 913103) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate
PubChem CID913103
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Nameethyl 4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2cccc(OC[C@@H](O)CNC(C)C)c2c1C
InChIInChI=1S/C18H25NO5/c1-5-22-18(21)17-12(4)16-14(7-6-8-15(16)24-17)23-10-13(20)9-19-11(2)3/h6-8,11,13,19-20H,5,9-10H2,1-4H3/t13-/m0/s1
InChIKeyQVJVMNUTCGTBCH-ZDUSSCGKSA-N
XLogP2.66
TPSA80.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Befunolol
CID 2309
Ethanone, 1-(7-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-2-benzofuranyl)-, hydrochloride (1:1)
CID 6917856
1-tert-Butylamino-3-(dibenzofuran-1-yloxy)-propan-2-ol
CID 23968266
Ethyl 4-[2-hydroxy-3-(isopropylamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate
CID 489104
3-Methoxybenzyl 3-Methyl-4-(Piperidin-4-Yloxy)-1-Benzofuran-2-Carboxylate
CID 60210957
Ethyl 4-(2-hydroxy-3-(isopropylamino)propoxy)-3-methylbenzofuran-2-carboxylate hydrochloride
CID 6602742
Benzyl 3-methyl-4-(4-piperidyloxy)benzofuran-2-carboxylate
CID 71453514
Glauconex
CID 38286
1-[3-Methyl-4-(Piperidin-4-Yloxy)-1-Benzofuran-2-Yl]-3-Phenylpropan-1-One
CID 60210953
1'-Hydroxy bufuralol
CID 162836
Ethyl 4-{3-[(tert-butyl)amino]-2-hydroxypropoxy}-3-methylbenzo[d]furan-2-carboxylate
CID 489106
3-(Phenoxymethyl)-2-benzofurancarboxylic acid (1-amino-1-oxopropan-2-yl) ester
CID 3326378

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate (CID 913103) is ethyl 4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2cccc(OC[C@@H](O)CNC(C)C)c2c1C.
What is the InChIKey of ethyl 4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is QVJVMNUTCGTBCH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H25NO5/c1-5-22-18(21)17-12(4)16-14(7-6-8-15(16)24-17)23-10-13(20)9-19-11(2)3/h6-8,11,13,19-20H,5,9-10H2,1-4H3/t13-/m0/s1.
What are the key properties of ethyl 4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate?
ethyl 4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 913103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).