4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-pyridin-3-ylbenzamide

C24H22N2O5 — CID 10409769

IUPAC4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-pyridin-3-ylbenzamide
SMILESCOc1cc(OC)c(C(=O)/C=C/c2ccc(C(=O)Nc3cccnc3)cc2)c(OC)c1
InChIInChI=1S/C24H22N2O5/c1-29-19-13-21(30-2)23(22(14-19)31-3)20(27)11-8-16-6-9-17(10-7-16)24(28)26-18-5-4-12-25-15-18/h4-15H,1-3H3,(H,26,28)/b11-8+
InChIKeyVUUSHBLDVGIFHG-DHZHZOJOSA-N
MW418.45 g/mol
LogP4.26
Rot. Bonds8

About 4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-pyridin-3-ylbenzamide

4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-pyridin-3-ylbenzamide (PubChem CID 10409769) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is 4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-pyridin-3-ylbenzamide.

Molecular Properties

Compound Name4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-pyridin-3-ylbenzamide
PubChem CID10409769
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Name4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-pyridin-3-ylbenzamide
SMILESCOc1cc(OC)c(C(=O)/C=C/c2ccc(C(=O)Nc3cccnc3)cc2)c(OC)c1
InChIInChI=1S/C24H22N2O5/c1-29-19-13-21(30-2)23(22(14-19)31-3)20(27)11-8-16-6-9-17(10-7-16)24(28)26-18-5-4-12-25-15-18/h4-15H,1-3H3,(H,26,28)/b11-8+
InChIKeyVUUSHBLDVGIFHG-DHZHZOJOSA-N
XLogP4.26
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-pyridin-3-ylbenzamide?
The IUPAC name of 4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-pyridin-3-ylbenzamide (CID 10409769) is 4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-pyridin-3-ylbenzamide.
What is the SMILES notation for 4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-pyridin-3-ylbenzamide?
The canonical SMILES for 4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-pyridin-3-ylbenzamide is COc1cc(OC)c(C(=O)/C=C/c2ccc(C(=O)Nc3cccnc3)cc2)c(OC)c1.
What is the InChIKey of 4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-pyridin-3-ylbenzamide?
The InChIKey is VUUSHBLDVGIFHG-DHZHZOJOSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-29-19-13-21(30-2)23(22(14-19)31-3)20(27)11-8-16-6-9-17(10-7-16)24(28)26-18-5-4-12-25-15-18/h4-15H,1-3H3,(H,26,28)/b11-8+.
What are the key properties of 4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-pyridin-3-ylbenzamide?
4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-pyridin-3-ylbenzamide has a molecular weight of 418.45 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-pyridin-3-ylbenzamide is sourced from PubChem (CID 10409769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).