methyl 4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-benzofuran-5-yl]benzoate

C23H25NO3 — CID 22274633

IUPACmethyl 4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-benzofuran-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3oc(CCN4CCCC4C)cc3c2)cc1
InChIInChI=1S/C23H25NO3/c1-16-4-3-12-24(16)13-11-21-15-20-14-19(9-10-22(20)27-21)17-5-7-18(8-6-17)23(25)26-2/h5-10,14-16H,3-4,11-13H2,1-2H3
InChIKeyLPGWMTZIZATUKM-UHFFFAOYSA-N
MW363.46 g/mol
LogP4.91
Rot. Bonds5

About methyl 4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-benzofuran-5-yl]benzoate

methyl 4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-benzofuran-5-yl]benzoate (PubChem CID 22274633) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is methyl 4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-benzofuran-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-benzofuran-5-yl]benzoate
PubChem CID22274633
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Namemethyl 4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-benzofuran-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3oc(CCN4CCCC4C)cc3c2)cc1
InChIInChI=1S/C23H25NO3/c1-16-4-3-12-24(16)13-11-21-15-20-14-19(9-10-22(20)27-21)17-5-7-18(8-6-17)23(25)26-2/h5-10,14-16H,3-4,11-13H2,1-2H3
InChIKeyLPGWMTZIZATUKM-UHFFFAOYSA-N
XLogP4.91
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methylphenyl)-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-benzofuran-5-yl]methanone
CID 22274484
1-[2-[5-(3,4-dimethylphenyl)-1-benzofuran-2-yl]ethyl]-2-methylpyrrolidine
CID 22274458
4-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile
CID 11255988
1-[3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]propan-2-one
CID 70002896
1-[2-[5-(3,4-dichlorophenyl)-1-benzofuran-2-yl]ethyl]-2-methylpyrrolidine
CID 22274451
2,3-dihydroxybutanedioic acid;4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-benzofuran-5-yl]benzonitrile
CID 72748659
(E)-N-ethoxy-1-[3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]ethanimine
CID 87435506
[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-(4-nitrophenyl)methanone
CID 56963799
(2R,3R)-2,3-dihydroxybutanedioic acid;[3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]methanol
CID 11477277
CID 70819125
CID 70819125
4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-6-yl]pyridine
CID 67533472
methyl 4-[(2-methylpyrrolidin-1-yl)methyl]benzoate
CID 54882617

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-benzofuran-5-yl]benzoate?
The IUPAC name of methyl 4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-benzofuran-5-yl]benzoate (CID 22274633) is methyl 4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-benzofuran-5-yl]benzoate.
What is the SMILES notation for methyl 4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-benzofuran-5-yl]benzoate?
The canonical SMILES for methyl 4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-benzofuran-5-yl]benzoate is COC(=O)c1ccc(-c2ccc3oc(CCN4CCCC4C)cc3c2)cc1.
What is the InChIKey of methyl 4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-benzofuran-5-yl]benzoate?
The InChIKey is LPGWMTZIZATUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3/c1-16-4-3-12-24(16)13-11-21-15-20-14-19(9-10-22(20)27-21)17-5-7-18(8-6-17)23(25)26-2/h5-10,14-16H,3-4,11-13H2,1-2H3.
What are the key properties of methyl 4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-benzofuran-5-yl]benzoate?
methyl 4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-benzofuran-5-yl]benzoate has a molecular weight of 363.46 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-benzofuran-5-yl]benzoate is sourced from PubChem (CID 22274633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).