methyl 3-[2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-1-benzofuran-5-yl]-2-ethoxypropanoate

C24H27NO4 — CID 10178684

IUPACmethyl 3-[2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-1-benzofuran-5-yl]-2-ethoxypropanoate
SMILESCCOC(Cc1ccc2oc(CN3CCCc4ccccc43)cc2c1)C(=O)OC
InChIInChI=1S/C24H27NO4/c1-3-28-23(24(26)27-2)14-17-10-11-22-19(13-17)15-20(29-22)16-25-12-6-8-18-7-4-5-9-21(18)25/h4-5,7,9-11,13,15,23H,3,6,8,12,14,16H2,1-2H3
InChIKeyMRCUGSBMLWAAHK-UHFFFAOYSA-N
MW393.48 g/mol
LogP4.51
Rot. Bonds7

About methyl 3-[2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-1-benzofuran-5-yl]-2-ethoxypropanoate

methyl 3-[2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-1-benzofuran-5-yl]-2-ethoxypropanoate (PubChem CID 10178684) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is methyl 3-[2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-1-benzofuran-5-yl]-2-ethoxypropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-1-benzofuran-5-yl]-2-ethoxypropanoate
PubChem CID10178684
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Namemethyl 3-[2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-1-benzofuran-5-yl]-2-ethoxypropanoate
SMILESCCOC(Cc1ccc2oc(CN3CCCc4ccccc43)cc2c1)C(=O)OC
InChIInChI=1S/C24H27NO4/c1-3-28-23(24(26)27-2)14-17-10-11-22-19(13-17)15-20(29-22)16-25-12-6-8-18-7-4-5-9-21(18)25/h4-5,7,9-11,13,15,23H,3,6,8,12,14,16H2,1-2H3
InChIKeyMRCUGSBMLWAAHK-UHFFFAOYSA-N
XLogP4.51
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-1-benzofuran-5-yl]-2-ethoxypropanoate?
The IUPAC name of methyl 3-[2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-1-benzofuran-5-yl]-2-ethoxypropanoate (CID 10178684) is methyl 3-[2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-1-benzofuran-5-yl]-2-ethoxypropanoate.
What is the SMILES notation for methyl 3-[2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-1-benzofuran-5-yl]-2-ethoxypropanoate?
The canonical SMILES for methyl 3-[2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-1-benzofuran-5-yl]-2-ethoxypropanoate is CCOC(Cc1ccc2oc(CN3CCCc4ccccc43)cc2c1)C(=O)OC.
What is the InChIKey of methyl 3-[2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-1-benzofuran-5-yl]-2-ethoxypropanoate?
The InChIKey is MRCUGSBMLWAAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4/c1-3-28-23(24(26)27-2)14-17-10-11-22-19(13-17)15-20(29-22)16-25-12-6-8-18-7-4-5-9-21(18)25/h4-5,7,9-11,13,15,23H,3,6,8,12,14,16H2,1-2H3.
What are the key properties of methyl 3-[2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-1-benzofuran-5-yl]-2-ethoxypropanoate?
methyl 3-[2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-1-benzofuran-5-yl]-2-ethoxypropanoate has a molecular weight of 393.48 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-1-benzofuran-5-yl]-2-ethoxypropanoate is sourced from PubChem (CID 10178684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).