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

C17H17NO4 — CID 44591967

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

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

(E)-3-pyridin-3-yl-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 44591967) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is (E)-3-pyridin-3-yl-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-pyridin-3-yl-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
PubChem CID44591967
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name(E)-3-pyridin-3-yl-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cccnc2)c(OC)c1OC
InChIInChI=1S/C17H17NO4/c1-20-15-9-7-13(16(21-2)17(15)22-3)14(19)8-6-12-5-4-10-18-11-12/h4-11H,1-3H3/b8-6+
InChIKeyQNSVIKWLSFHHDS-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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Related Compounds

Pyriofenone
CID 23082663
6-(3',4',5'-Trimethoxybenzoyl)quinoline
CID 45139642
7-hydroxy-3-(4-methoxyphenyl)-2-[(pyridin-4-ylmethyl)sulfanyl]-4H-chromen-4-one
CID 10069029
7-Methoxy-3-phenyl-2-[(4-pyridylmethyl)thio]-4H-1-benzopyran-4-one
CID 11153057
7-Methoxy-3-phenyl-2-[(3-pyridylmethyl)thio]-4h-1-benzopyran-4-one
CID 11164739
7-methoxy-3-(4-methylphenyl)-2-[(pyridin-4-ylmethyl)sulfanyl]-4H-chromen-4-one
CID 11176755
7-methoxy-3-(4-methoxyphenyl)-2-[(pyridin-4-ylmethyl)sulfanyl]-4H-chromen-4-one
CID 11246736
N'-[(E)-(3,4,5-trimethoxyphenyl)methylidene]pyridine-4-carbohydrazide
CID 6321940
3-Methoxy-4-(pyridin-4-ylmethoxy)benzaldehyde
CID 759793
1-(2,4-Dimethoxyphenyl)-3-(3-pyridinyl)-2-propen-1-one
CID 5720628
3,4,5-trimethoxy-N-3-pyridylbenzamide
CID 678080
Dilmefone
CID 6445006

Frequently Asked Questions

What is the IUPAC name of (E)-3-pyridin-3-yl-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-pyridin-3-yl-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one (CID 44591967) is (E)-3-pyridin-3-yl-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-pyridin-3-yl-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-pyridin-3-yl-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2cccnc2)c(OC)c1OC.
What is the InChIKey of (E)-3-pyridin-3-yl-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is QNSVIKWLSFHHDS-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H17NO4/c1-20-15-9-7-13(16(21-2)17(15)22-3)14(19)8-6-12-5-4-10-18-11-12/h4-11H,1-3H3/b8-6+.
What are the key properties of (E)-3-pyridin-3-yl-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
(E)-3-pyridin-3-yl-1-(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)-3-pyridin-3-yl-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 44591967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).