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

C18H26ClNO5 — CID 6602742

IUPACethyl 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate;hydrochloride
SMILESCCOC(=O)c1oc2cccc(OCC(O)CNC(C)C)c2c1C.Cl
InChIInChI=1S/C18H25NO5.ClH/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;1H
InChIKeyDTKFQUXZRDLHEG-UHFFFAOYSA-N
MW371.86 g/mol
LogP3.08
Rot. Bonds8

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

ethyl 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate;hydrochloride (PubChem CID 6602742) has the molecular formula C18H26ClNO5 and a molecular weight of 371.86 g/mol. Its IUPAC name is ethyl 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate;hydrochloride
PubChem CID6602742
Molecular FormulaC18H26ClNO5
Molecular Weight371.86 g/mol
Exact Mass371.15
IUPAC Nameethyl 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate;hydrochloride
SMILESCCOC(=O)c1oc2cccc(OCC(O)CNC(C)C)c2c1C.Cl
InChIInChI=1S/C18H25NO5.ClH/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;1H
InChIKeyDTKFQUXZRDLHEG-UHFFFAOYSA-N
XLogP3.08
TPSA80.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.86
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate;hydrochloride (CID 6602742) is ethyl 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate;hydrochloride is CCOC(=O)c1oc2cccc(OCC(O)CNC(C)C)c2c1C.Cl.
What is the InChIKey of ethyl 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate;hydrochloride?
The InChIKey is DTKFQUXZRDLHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5.ClH/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;1H.
What are the key properties of ethyl 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate;hydrochloride?
ethyl 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate;hydrochloride has a molecular weight of 371.86 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate;hydrochloride is sourced from PubChem (CID 6602742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).