[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone

C23H27NO5 — CID 55456062

IUPAC[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone
SMILESC=CCOc1ccc(C(=O)N2CCCC2c2ccc(OC)cc2OC)cc1OC
InChIInChI=1S/C23H27NO5/c1-5-13-29-20-11-8-16(14-22(20)28-4)23(25)24-12-6-7-19(24)18-10-9-17(26-2)15-21(18)27-3/h5,8-11,14-15,19H,1,6-7,12-13H2,2-4H3
InChIKeyTWUAZHDJEHYGGA-UHFFFAOYSA-N
MW397.47 g/mol
LogP4.25
Rot. Bonds8

About [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone

[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone (PubChem CID 55456062) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone.

Molecular Properties

Compound Name[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone
PubChem CID55456062
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone
SMILESC=CCOc1ccc(C(=O)N2CCCC2c2ccc(OC)cc2OC)cc1OC
InChIInChI=1S/C23H27NO5/c1-5-13-29-20-11-8-16(14-22(20)28-4)23(25)24-12-6-7-19(24)18-10-9-17(26-2)15-21(18)27-3/h5,8-11,14-15,19H,1,6-7,12-13H2,2-4H3
InChIKeyTWUAZHDJEHYGGA-UHFFFAOYSA-N
XLogP4.25
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3,4-dimethoxyphenyl)-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 46636697
[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 27034302
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone
CID 46637064
[4-(diethylaminomethyl)phenyl]-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 46430611
N-cyclopropyl-5-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-2-methoxybenzenesulfonamide
CID 42045896
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 73440076
2-butyl-5-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]isoindole-1,3-dione
CID 42026157
[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]methanone
CID 30470506
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(1-ethylbenzotriazol-5-yl)methanone
CID 42886651
(4-butoxy-3-methoxyphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 112766788
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone
CID 43033960
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 46525291

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone?
The IUPAC name of [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone (CID 55456062) is [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone.
What is the SMILES notation for [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone?
The canonical SMILES for [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone is C=CCOc1ccc(C(=O)N2CCCC2c2ccc(OC)cc2OC)cc1OC.
What is the InChIKey of [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone?
The InChIKey is TWUAZHDJEHYGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5/c1-5-13-29-20-11-8-16(14-22(20)28-4)23(25)24-12-6-7-19(24)18-10-9-17(26-2)15-21(18)27-3/h5,8-11,14-15,19H,1,6-7,12-13H2,2-4H3.
What are the key properties of [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone?
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone has a molecular weight of 397.47 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone is sourced from PubChem (CID 55456062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).