(E)-1-pyrrolidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C16H21NO4 — CID 808227

IUPAC(E)-1-pyrrolidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCCC2)cc(OC)c1OC
InChIInChI=1S/C16H21NO4/c1-19-13-10-12(11-14(20-2)16(13)21-3)6-7-15(18)17-8-4-5-9-17/h6-7,10-11H,4-5,8-9H2,1-3H3/b7-6+
InChIKeyTYFKYDTUEMTUNY-VOTSOKGWSA-N
MW291.35 g/mol
LogP2.35
Rot. Bonds5

About (E)-1-pyrrolidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-1-pyrrolidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 808227) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (E)-1-pyrrolidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-pyrrolidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID808227
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(E)-1-pyrrolidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCCC2)cc(OC)c1OC
InChIInChI=1S/C16H21NO4/c1-19-13-10-12(11-14(20-2)16(13)21-3)6-7-15(18)17-8-4-5-9-17/h6-7,10-11H,4-5,8-9H2,1-3H3/b7-6+
InChIKeyTYFKYDTUEMTUNY-VOTSOKGWSA-N
XLogP2.35
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-pyrrolidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-pyrrolidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 808227) is (E)-1-pyrrolidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-pyrrolidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-pyrrolidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)N2CCCC2)cc(OC)c1OC.
What is the InChIKey of (E)-1-pyrrolidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is TYFKYDTUEMTUNY-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H21NO4/c1-19-13-10-12(11-14(20-2)16(13)21-3)6-7-15(18)17-8-4-5-9-17/h6-7,10-11H,4-5,8-9H2,1-3H3/b7-6+.
What are the key properties of (E)-1-pyrrolidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-1-pyrrolidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 291.35 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-pyrrolidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 808227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).