(E)-1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

C22H23NO5 — CID 117055158

IUPAC(E)-1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCC(c3ccc4c(c3)OCO4)C2)cc1OC
InChIInChI=1S/C22H23NO5/c1-25-18-6-3-15(11-20(18)26-2)4-8-22(24)23-10-9-17(13-23)16-5-7-19-21(12-16)28-14-27-19/h3-8,11-12,17H,9-10,13-14H2,1-2H3/b8-4+
InChIKeyLHHPUDNPJSSIKV-XBXARRHUSA-N
MW381.43 g/mol
LogP3.46
Rot. Bonds5

About (E)-1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

(E)-1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 117055158) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is (E)-1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
PubChem CID117055158
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name(E)-1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCC(c3ccc4c(c3)OCO4)C2)cc1OC
InChIInChI=1S/C22H23NO5/c1-25-18-6-3-15(11-20(18)26-2)4-8-22(24)23-10-9-17(13-23)16-5-7-19-21(12-16)28-14-27-19/h3-8,11-12,17H,9-10,13-14H2,1-2H3/b8-4+
InChIKeyLHHPUDNPJSSIKV-XBXARRHUSA-N
XLogP3.46
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 117055160
(E)-3-(3,4-dimethoxyphenyl)-1-[3-(4-methoxyphenyl)azepan-1-yl]prop-2-en-1-one
CID 121146992
(E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 9295899
(E)-1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 9295888
(E)-3-(3,4-dimethoxyphenyl)-1-(3-thiophen-2-ylpyrrolidin-1-yl)prop-2-en-1-one
CID 131702985
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one
CID 114679815
(E)-1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 9296193
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
[2-methoxy-4-[(E)-3-(3-methoxypyrrolidin-1-yl)-3-oxoprop-1-enyl]phenyl] acetate
CID 108754214
2-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]morpholin-2-yl]acetic acid
CID 126777192
(E)-3-(3,4-dimethoxyphenyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]prop-2-en-1-one
CID 27492554
(E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 102978534

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one (CID 117055158) is (E)-1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CCC(c3ccc4c(c3)OCO4)C2)cc1OC.
What is the InChIKey of (E)-1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is LHHPUDNPJSSIKV-XBXARRHUSA-N. The full InChI is InChI=1S/C22H23NO5/c1-25-18-6-3-15(11-20(18)26-2)4-8-22(24)23-10-9-17(13-23)16-5-7-19-21(12-16)28-14-27-19/h3-8,11-12,17H,9-10,13-14H2,1-2H3/b8-4+.
What are the key properties of (E)-1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
(E)-1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 381.43 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 117055158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).