methyl 4-[3-[[2-(2-benzofuran-1-yl)-2-hydroxyethyl]amino]-3-methylbutyl]benzoate

C23H27NO4 — CID 70481004

IUPACmethyl 4-[3-[[2-(2-benzofuran-1-yl)-2-hydroxyethyl]amino]-3-methylbutyl]benzoate
SMILESCOC(=O)c1ccc(CCC(C)(C)NCC(O)c2occ3ccccc23)cc1
InChIInChI=1S/C23H27NO4/c1-23(2,13-12-16-8-10-17(11-9-16)22(26)27-3)24-14-20(25)21-19-7-5-4-6-18(19)15-28-21/h4-11,15,20,24-25H,12-14H2,1-3H3
InChIKeyLCAFVOMDPKBIBT-UHFFFAOYSA-N
MW381.47 g/mol
LogP4.25
Rot. Bonds8

About methyl 4-[3-[[2-(2-benzofuran-1-yl)-2-hydroxyethyl]amino]-3-methylbutyl]benzoate

methyl 4-[3-[[2-(2-benzofuran-1-yl)-2-hydroxyethyl]amino]-3-methylbutyl]benzoate (PubChem CID 70481004) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is methyl 4-[3-[[2-(2-benzofuran-1-yl)-2-hydroxyethyl]amino]-3-methylbutyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[[2-(2-benzofuran-1-yl)-2-hydroxyethyl]amino]-3-methylbutyl]benzoate
PubChem CID70481004
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Namemethyl 4-[3-[[2-(2-benzofuran-1-yl)-2-hydroxyethyl]amino]-3-methylbutyl]benzoate
SMILESCOC(=O)c1ccc(CCC(C)(C)NCC(O)c2occ3ccccc23)cc1
InChIInChI=1S/C23H27NO4/c1-23(2,13-12-16-8-10-17(11-9-16)22(26)27-3)24-14-20(25)21-19-7-5-4-6-18(19)15-28-21/h4-11,15,20,24-25H,12-14H2,1-3H3
InChIKeyLCAFVOMDPKBIBT-UHFFFAOYSA-N
XLogP4.25
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[3-[[2-(2-benzofuran-1-yl)-2-hydroxyethyl]amino]-3-methylbutyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[2-(2-benzofuran-1-yl)-2-hydroxyethyl]amino]-3-methylbutyl]benzoate?
The IUPAC name of methyl 4-[3-[[2-(2-benzofuran-1-yl)-2-hydroxyethyl]amino]-3-methylbutyl]benzoate (CID 70481004) is methyl 4-[3-[[2-(2-benzofuran-1-yl)-2-hydroxyethyl]amino]-3-methylbutyl]benzoate.
What is the SMILES notation for methyl 4-[3-[[2-(2-benzofuran-1-yl)-2-hydroxyethyl]amino]-3-methylbutyl]benzoate?
The canonical SMILES for methyl 4-[3-[[2-(2-benzofuran-1-yl)-2-hydroxyethyl]amino]-3-methylbutyl]benzoate is COC(=O)c1ccc(CCC(C)(C)NCC(O)c2occ3ccccc23)cc1.
What is the InChIKey of methyl 4-[3-[[2-(2-benzofuran-1-yl)-2-hydroxyethyl]amino]-3-methylbutyl]benzoate?
The InChIKey is LCAFVOMDPKBIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-23(2,13-12-16-8-10-17(11-9-16)22(26)27-3)24-14-20(25)21-19-7-5-4-6-18(19)15-28-21/h4-11,15,20,24-25H,12-14H2,1-3H3.
What are the key properties of methyl 4-[3-[[2-(2-benzofuran-1-yl)-2-hydroxyethyl]amino]-3-methylbutyl]benzoate?
methyl 4-[3-[[2-(2-benzofuran-1-yl)-2-hydroxyethyl]amino]-3-methylbutyl]benzoate has a molecular weight of 381.47 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[[2-(2-benzofuran-1-yl)-2-hydroxyethyl]amino]-3-methylbutyl]benzoate is sourced from PubChem (CID 70481004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).