[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone

C21H24N2O6 — CID 46637064

IUPAC[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone
SMILESCCOc1ccc(C(=O)N2CCCC2c2ccc(OC)cc2OC)cc1[N+](=O)[O-]
InChIInChI=1S/C21H24N2O6/c1-4-29-19-10-7-14(12-18(19)23(25)26)21(24)22-11-5-6-17(22)16-9-8-15(27-2)13-20(16)28-3/h7-10,12-13,17H,4-6,11H2,1-3H3
InChIKeyCRXGOMIIMOAKSH-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.99
Rot. Bonds7

About [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone

[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone (PubChem CID 46637064) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone
PubChem CID46637064
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone
SMILESCCOc1ccc(C(=O)N2CCCC2c2ccc(OC)cc2OC)cc1[N+](=O)[O-]
InChIInChI=1S/C21H24N2O6/c1-4-29-19-10-7-14(12-18(19)23(25)26)21(24)22-11-5-6-17(22)16-9-8-15(27-2)13-20(16)28-3/h7-10,12-13,17H,4-6,11H2,1-3H3
InChIKeyCRXGOMIIMOAKSH-UHFFFAOYSA-N
XLogP3.99
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(3,4-dimethoxyphenyl)-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 46636697
(4-methoxy-3-nitrophenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 51253887
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone
CID 55456062
1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 42026214
[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 27034302
[4-(diethylaminomethyl)phenyl]-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 46430611
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenoxy)ethanone
CID 46636671
(4-methoxy-3-nitrophenyl)-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]methanone
CID 94616465
[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone
CID 25388757
2-butyl-5-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]isoindole-1,3-dione
CID 42026157
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(1-ethylbenzotriazol-5-yl)methanone
CID 42886651
N-cyclopropyl-5-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-2-methoxybenzenesulfonamide
CID 42045896

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone?
The IUPAC name of [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone (CID 46637064) is [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone.
What is the SMILES notation for [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone?
The canonical SMILES for [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone is CCOc1ccc(C(=O)N2CCCC2c2ccc(OC)cc2OC)cc1[N+](=O)[O-].
What is the InChIKey of [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone?
The InChIKey is CRXGOMIIMOAKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-4-29-19-10-7-14(12-18(19)23(25)26)21(24)22-11-5-6-17(22)16-9-8-15(27-2)13-20(16)28-3/h7-10,12-13,17H,4-6,11H2,1-3H3.
What are the key properties of [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone?
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone has a molecular weight of 400.43 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone is sourced from PubChem (CID 46637064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).