[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone

C19H20N2O4 — CID 51257049

IUPAC[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone
SMILESCCOc1ccc(C2CCCN2C(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H20N2O4/c1-2-25-17-11-7-14(8-12-17)18-4-3-13-20(18)19(22)15-5-9-16(10-6-15)21(23)24/h5-12,18H,2-4,13H2,1H3
InChIKeyBLWJNEFRGDYAKA-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.97
Rot. Bonds5

About [2-(4-ethoxyphenyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone

[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone (PubChem CID 51257049) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is [2-(4-ethoxyphenyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone
PubChem CID51257049
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone
SMILESCCOc1ccc(C2CCCN2C(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H20N2O4/c1-2-25-17-11-7-14(8-12-17)18-4-3-13-20(18)19(22)15-5-9-16(10-6-15)21(23)24/h5-12,18H,2-4,13H2,1H3
InChIKeyBLWJNEFRGDYAKA-UHFFFAOYSA-N
XLogP3.97
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

[2-(4-fluorophenyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone
CID 47019414
[4-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]urea
CID 46699396
[4-(diethylaminomethyl)phenyl]-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methanone
CID 55667905
[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 51111109
[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(4-ethoxyphenyl)methanone
CID 25491169
3-[(2R)-2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]benzonitrile
CID 51926331
1-[[4-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 18098159
(3-bromo-4-methoxyphenyl)-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methanone
CID 46421562
2-(4-nitrophenoxy)-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone
CID 41293733
[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-(2-phenylpyrimidin-5-yl)methanone
CID 47803445
1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 134017853
[(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone
CID 41135388

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxyphenyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [2-(4-ethoxyphenyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone (CID 51257049) is [2-(4-ethoxyphenyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [2-(4-ethoxyphenyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [2-(4-ethoxyphenyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone is CCOc1ccc(C2CCCN2C(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [2-(4-ethoxyphenyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is BLWJNEFRGDYAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-2-25-17-11-7-14(8-12-17)18-4-3-13-20(18)19(22)15-5-9-16(10-6-15)21(23)24/h5-12,18H,2-4,13H2,1H3.
What are the key properties of [2-(4-ethoxyphenyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone?
[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 340.38 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxyphenyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 51257049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).