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

C17H17NO4 — CID 19553304

IUPAC(E)-1-pyridin-3-yl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cccnc2)c(OC)c1OC
InChIInChI=1S/C17H17NO4/c1-20-15-9-7-12(16(21-2)17(15)22-3)6-8-14(19)13-5-4-10-18-11-13/h4-11H,1-3H3/b8-6+
InChIKeyBJLXVSGXKPEVHK-SOFGYWHQSA-N
MW299.33 g/mol
LogP3.00
Rot. Bonds6

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

(E)-1-pyridin-3-yl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 19553304) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is (E)-1-pyridin-3-yl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-pyridin-3-yl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
PubChem CID19553304
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name(E)-1-pyridin-3-yl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cccnc2)c(OC)c1OC
InChIInChI=1S/C17H17NO4/c1-20-15-9-7-12(16(21-2)17(15)22-3)6-8-14(19)13-5-4-10-18-11-13/h4-11H,1-3H3/b8-6+
InChIKeyBJLXVSGXKPEVHK-SOFGYWHQSA-N
XLogP3.00
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.00
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-pyridin-3-yl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-pyridin-3-yl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one (CID 19553304) is (E)-1-pyridin-3-yl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-pyridin-3-yl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-pyridin-3-yl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cccnc2)c(OC)c1OC.
What is the InChIKey of (E)-1-pyridin-3-yl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is BJLXVSGXKPEVHK-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H17NO4/c1-20-15-9-7-12(16(21-2)17(15)22-3)6-8-14(19)13-5-4-10-18-11-13/h4-11H,1-3H3/b8-6+.
What are the key properties of (E)-1-pyridin-3-yl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
(E)-1-pyridin-3-yl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 299.33 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-pyridin-3-yl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 19553304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).