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

C25H23NO5 — CID 10251397

IUPAC3-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-phenylbenzamide
SMILESCOc1cc(OC)c(C(=O)/C=C/c2cccc(C(=O)Nc3ccccc3)c2)c(OC)c1
InChIInChI=1S/C25H23NO5/c1-29-20-15-22(30-2)24(23(16-20)31-3)21(27)13-12-17-8-7-9-18(14-17)25(28)26-19-10-5-4-6-11-19/h4-16H,1-3H3,(H,26,28)/b13-12+
InChIKeyOZEWXLUPXPDLSS-OUKQBFOZSA-N
MW417.46 g/mol
LogP4.86
Rot. Bonds8

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

3-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-phenylbenzamide (PubChem CID 10251397) has the molecular formula C25H23NO5 and a molecular weight of 417.46 g/mol. Its IUPAC name is 3-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-phenylbenzamide.

Molecular Properties

Compound Name3-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-phenylbenzamide
PubChem CID10251397
Molecular FormulaC25H23NO5
Molecular Weight417.46 g/mol
Exact Mass417.16
IUPAC Name3-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-phenylbenzamide
SMILESCOc1cc(OC)c(C(=O)/C=C/c2cccc(C(=O)Nc3ccccc3)c2)c(OC)c1
InChIInChI=1S/C25H23NO5/c1-29-20-15-22(30-2)24(23(16-20)31-3)21(27)13-12-17-8-7-9-18(14-17)25(28)26-19-10-5-4-6-11-19/h4-16H,1-3H3,(H,26,28)/b13-12+
InChIKeyOZEWXLUPXPDLSS-OUKQBFOZSA-N
XLogP4.86
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 54.86
H-Bond Donors ≤ 51
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 3-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-phenylbenzamide?
The IUPAC name of 3-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-phenylbenzamide (CID 10251397) is 3-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-phenylbenzamide.
What is the SMILES notation for 3-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-phenylbenzamide?
The canonical SMILES for 3-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-phenylbenzamide is COc1cc(OC)c(C(=O)/C=C/c2cccc(C(=O)Nc3ccccc3)c2)c(OC)c1.
What is the InChIKey of 3-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-phenylbenzamide?
The InChIKey is OZEWXLUPXPDLSS-OUKQBFOZSA-N. The full InChI is InChI=1S/C25H23NO5/c1-29-20-15-22(30-2)24(23(16-20)31-3)21(27)13-12-17-8-7-9-18(14-17)25(28)26-19-10-5-4-6-11-19/h4-16H,1-3H3,(H,26,28)/b13-12+.
What are the key properties of 3-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-phenylbenzamide?
3-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-phenylbenzamide has a molecular weight of 417.46 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-phenylbenzamide is sourced from PubChem (CID 10251397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).