ethyl 6-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-methylbenzo[g][1]benzofuran-3-carboxylate;hydrochloride

C22H28ClNO5 — CID 138402117

IUPACethyl 6-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-methylbenzo[g][1]benzofuran-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(C)oc2c1ccc1c(OCC(O)CNC(C)C)cccc12.Cl
InChIInChI=1S/C22H27NO5.ClH/c1-5-26-22(25)20-14(4)28-21-17-7-6-8-19(16(17)9-10-18(20)21)27-12-15(24)11-23-13(2)3;/h6-10,13,15,23-24H,5,11-12H2,1-4H3;1H
InChIKeyPJYZXOZDONYNLE-UHFFFAOYSA-N
MW421.92 g/mol
LogP4.23
Rot. Bonds8

About ethyl 6-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-methylbenzo[g][1]benzofuran-3-carboxylate;hydrochloride

ethyl 6-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-methylbenzo[g][1]benzofuran-3-carboxylate;hydrochloride (PubChem CID 138402117) has the molecular formula C22H28ClNO5 and a molecular weight of 421.92 g/mol. Its IUPAC name is ethyl 6-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-methylbenzo[g][1]benzofuran-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 6-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-methylbenzo[g][1]benzofuran-3-carboxylate;hydrochloride
PubChem CID138402117
Molecular FormulaC22H28ClNO5
Molecular Weight421.92 g/mol
Exact Mass421.17
IUPAC Nameethyl 6-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-methylbenzo[g][1]benzofuran-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(C)oc2c1ccc1c(OCC(O)CNC(C)C)cccc12.Cl
InChIInChI=1S/C22H27NO5.ClH/c1-5-26-22(25)20-14(4)28-21-17-7-6-8-19(16(17)9-10-18(20)21)27-12-15(24)11-23-13(2)3;/h6-10,13,15,23-24H,5,11-12H2,1-4H3;1H
InChIKeyPJYZXOZDONYNLE-UHFFFAOYSA-N
XLogP4.23
TPSA80.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.92
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-methylbenzo[g][1]benzofuran-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 6-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-methylbenzo[g][1]benzofuran-3-carboxylate;hydrochloride (CID 138402117) is ethyl 6-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-methylbenzo[g][1]benzofuran-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 6-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-methylbenzo[g][1]benzofuran-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 6-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-methylbenzo[g][1]benzofuran-3-carboxylate;hydrochloride is CCOC(=O)c1c(C)oc2c1ccc1c(OCC(O)CNC(C)C)cccc12.Cl.
What is the InChIKey of ethyl 6-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-methylbenzo[g][1]benzofuran-3-carboxylate;hydrochloride?
The InChIKey is PJYZXOZDONYNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5.ClH/c1-5-26-22(25)20-14(4)28-21-17-7-6-8-19(16(17)9-10-18(20)21)27-12-15(24)11-23-13(2)3;/h6-10,13,15,23-24H,5,11-12H2,1-4H3;1H.
What are the key properties of ethyl 6-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-methylbenzo[g][1]benzofuran-3-carboxylate;hydrochloride?
ethyl 6-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-methylbenzo[g][1]benzofuran-3-carboxylate;hydrochloride has a molecular weight of 421.92 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-methylbenzo[g][1]benzofuran-3-carboxylate;hydrochloride is sourced from PubChem (CID 138402117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).