[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-(4-nitrophenyl)methanone

C22H22N2O4 — CID 56963799

IUPAC[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-(4-nitrophenyl)methanone
SMILESC[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc([N+](=O)[O-])cc3)ccc2o1
InChIInChI=1S/C22H22N2O4/c1-15-3-2-11-23(15)12-10-20-14-18-13-17(6-9-21(18)28-20)22(25)16-4-7-19(8-5-16)24(26)27/h4-9,13-15H,2-3,10-12H2,1H3/t15-/m1/s1
InChIKeyGPZMWOXSIRVXQW-OAHLLOKOSA-N
MW378.43 g/mol
LogP4.60
Rot. Bonds6

About [2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-(4-nitrophenyl)methanone

[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-(4-nitrophenyl)methanone (PubChem CID 56963799) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is [2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-(4-nitrophenyl)methanone
PubChem CID56963799
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-(4-nitrophenyl)methanone
SMILESC[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc([N+](=O)[O-])cc3)ccc2o1
InChIInChI=1S/C22H22N2O4/c1-15-3-2-11-23(15)12-10-20-14-18-13-17(6-9-21(18)28-20)22(25)16-4-7-19(8-5-16)24(26)27/h4-9,13-15H,2-3,10-12H2,1H3/t15-/m1/s1
InChIKeyGPZMWOXSIRVXQW-OAHLLOKOSA-N
XLogP4.60
TPSA76.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-(4-nitrophenyl)methanone (CID 56963799) is [2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-(4-nitrophenyl)methanone is C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc([N+](=O)[O-])cc3)ccc2o1.
What is the InChIKey of [2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-(4-nitrophenyl)methanone?
The InChIKey is GPZMWOXSIRVXQW-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-15-3-2-11-23(15)12-10-20-14-18-13-17(6-9-21(18)28-20)22(25)16-4-7-19(8-5-16)24(26)27/h4-9,13-15H,2-3,10-12H2,1H3/t15-/m1/s1.
What are the key properties of [2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-(4-nitrophenyl)methanone?
[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-(4-nitrophenyl)methanone has a molecular weight of 378.43 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 56963799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).