(E)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one

C16H19NO5 — CID 16767189

IUPAC(E)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCCC2)c(OC)c2c1OCO2
InChIInChI=1S/C16H19NO5/c1-19-12-9-11(5-6-13(18)17-7-3-4-8-17)14(20-2)16-15(12)21-10-22-16/h5-6,9H,3-4,7-8,10H2,1-2H3/b6-5+
InChIKeyDHBSAIRWOGBSFL-AATRIKPKSA-N
MW305.33 g/mol
LogP2.07
Rot. Bonds4

About (E)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one

(E)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 16767189) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is (E)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
PubChem CID16767189
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name(E)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCCC2)c(OC)c2c1OCO2
InChIInChI=1S/C16H19NO5/c1-19-12-9-11(5-6-13(18)17-7-3-4-8-17)14(20-2)16-15(12)21-10-22-16/h5-6,9H,3-4,7-8,10H2,1-2H3/b6-5+
InChIKeyDHBSAIRWOGBSFL-AATRIKPKSA-N
XLogP2.07
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.07
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)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 10880337
3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one
CID 162851522
3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2929140
4,7-dimethoxy-5-[(E)-prop-1-enyl]-1,3-benzodioxole
CID 15559838
(E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 1051540
1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 4506724
(E)-3-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 51058065
1-(azepan-1-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 102603138
(2E,4E,6E)-1-piperidin-1-yl-7-(3,4,5-trimethoxyphenyl)hepta-2,4,6-trien-1-one
CID 118715509
3-(3,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 86014183
(E)-3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one
CID 21031148
(E)-1-(6-hydroxy-4-methoxy-1,3-benzodioxol-5-yl)-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one
CID 14332442

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one (CID 16767189) is (E)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one is COc1cc(/C=C/C(=O)N2CCCC2)c(OC)c2c1OCO2.
What is the InChIKey of (E)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one?
The InChIKey is DHBSAIRWOGBSFL-AATRIKPKSA-N. The full InChI is InChI=1S/C16H19NO5/c1-19-12-9-11(5-6-13(18)17-7-3-4-8-17)14(20-2)16-15(12)21-10-22-16/h5-6,9H,3-4,7-8,10H2,1-2H3/b6-5+.
What are the key properties of (E)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one?
(E)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 305.33 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 16767189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).