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

C25H23NO5 — CID 10070582

IUPAC4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-phenylbenzamide
SMILESCOc1cc(OC)c(C(=O)/C=C/c2ccc(C(=O)Nc3ccccc3)cc2)c(OC)c1
InChIInChI=1S/C25H23NO5/c1-29-20-15-22(30-2)24(23(16-20)31-3)21(27)14-11-17-9-12-18(13-10-17)25(28)26-19-7-5-4-6-8-19/h4-16H,1-3H3,(H,26,28)/b14-11+
InChIKeyGVCADTAKNSVABR-SDNWHVSQSA-N
MW417.46 g/mol
LogP4.86
Rot. Bonds8

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

4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-phenylbenzamide (PubChem CID 10070582) has the molecular formula C25H23NO5 and a molecular weight of 417.46 g/mol. Its IUPAC name is 4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-phenylbenzamide.

Molecular Properties

Compound Name4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-phenylbenzamide
PubChem CID10070582
Molecular FormulaC25H23NO5
Molecular Weight417.46 g/mol
Exact Mass417.16
IUPAC Name4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-phenylbenzamide
SMILESCOc1cc(OC)c(C(=O)/C=C/c2ccc(C(=O)Nc3ccccc3)cc2)c(OC)c1
InChIInChI=1S/C25H23NO5/c1-29-20-15-22(30-2)24(23(16-20)31-3)21(27)14-11-17-9-12-18(13-10-17)25(28)26-19-7-5-4-6-8-19/h4-16H,1-3H3,(H,26,28)/b14-11+
InChIKeyGVCADTAKNSVABR-SDNWHVSQSA-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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Related Compounds

IC261
CID 5288600
N-(2,4-dimethoxyphenyl)-4-methylbenzamide
CID 710605
(3Z)-3-[(2,4,6-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 5353678
N-(3-acetylphenyl)-4-(4-methoxyphenyl)-2,4-dioxobutanamide
CID 22431219
(3E)-3-[(2,4-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 722626
2,4-dimethoxy-N-(5,6,7,8-tetrahydro-1-naphthalenyl)benzamide
CID 795768
2,4-dimethoxy-N-naphthalen-2-yl-benzamide
CID 795859
3,5-dimethoxy-N-[4-(phenylamino)phenyl]benzamide
CID 881165
2,6-Dimethoxy-N-(4-pyrrolidin-1-yl-phenyl)-benzamide
CID 954601
2,6-dimethoxy-N-(2-phenylsulfanylphenyl)benzamide
CID 1007805
N-(4-benzoylphenyl)-2,4,5-trimethoxybenzamide
CID 1020050
N-(4-Benzoylamino-phenyl)-2-ethoxy-benzamide
CID 1096891

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-phenylbenzamide?
The IUPAC name of 4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-phenylbenzamide (CID 10070582) is 4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-phenylbenzamide.
What is the SMILES notation for 4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-phenylbenzamide?
The canonical SMILES for 4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-phenylbenzamide is COc1cc(OC)c(C(=O)/C=C/c2ccc(C(=O)Nc3ccccc3)cc2)c(OC)c1.
What is the InChIKey of 4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-phenylbenzamide?
The InChIKey is GVCADTAKNSVABR-SDNWHVSQSA-N. The full InChI is InChI=1S/C25H23NO5/c1-29-20-15-22(30-2)24(23(16-20)31-3)21(27)14-11-17-9-12-18(13-10-17)25(28)26-19-7-5-4-6-8-19/h4-16H,1-3H3,(H,26,28)/b14-11+.
What are the key properties of 4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-phenylbenzamide?
4-[(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 4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]-N-phenylbenzamide is sourced from PubChem (CID 10070582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).