methyl 3-[3-(2-acetyloxyphenyl)phenyl]-2-benzamidoprop-2-enoate

C25H21NO5 — CID 90981447

IUPACmethyl 3-[3-(2-acetyloxyphenyl)phenyl]-2-benzamidoprop-2-enoate
SMILESCOC(=O)C(=Cc1cccc(-c2ccccc2OC(C)=O)c1)NC(=O)c1ccccc1
InChIInChI=1S/C25H21NO5/c1-17(27)31-23-14-7-6-13-21(23)20-12-8-9-18(15-20)16-22(25(29)30-2)26-24(28)19-10-4-3-5-11-19/h3-16H,1-2H3,(H,26,28)
InChIKeyWAUSUWUOGUIJLG-UHFFFAOYSA-N
MW415.45 g/mol
LogP4.22
Rot. Bonds6

About methyl 3-[3-(2-acetyloxyphenyl)phenyl]-2-benzamidoprop-2-enoate

methyl 3-[3-(2-acetyloxyphenyl)phenyl]-2-benzamidoprop-2-enoate (PubChem CID 90981447) has the molecular formula C25H21NO5 and a molecular weight of 415.45 g/mol. Its IUPAC name is methyl 3-[3-(2-acetyloxyphenyl)phenyl]-2-benzamidoprop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[3-(2-acetyloxyphenyl)phenyl]-2-benzamidoprop-2-enoate
PubChem CID90981447
Molecular FormulaC25H21NO5
Molecular Weight415.45 g/mol
Exact Mass415.14
IUPAC Namemethyl 3-[3-(2-acetyloxyphenyl)phenyl]-2-benzamidoprop-2-enoate
SMILESCOC(=O)C(=Cc1cccc(-c2ccccc2OC(C)=O)c1)NC(=O)c1ccccc1
InChIInChI=1S/C25H21NO5/c1-17(27)31-23-14-7-6-13-21(23)20-12-8-9-18(15-20)16-22(25(29)30-2)26-24(28)19-10-4-3-5-11-19/h3-16H,1-2H3,(H,26,28)
InChIKeyWAUSUWUOGUIJLG-UHFFFAOYSA-N
XLogP4.22
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(2-acetyloxyphenyl)phenyl]-2-benzamidoprop-2-enoate?
The IUPAC name of methyl 3-[3-(2-acetyloxyphenyl)phenyl]-2-benzamidoprop-2-enoate (CID 90981447) is methyl 3-[3-(2-acetyloxyphenyl)phenyl]-2-benzamidoprop-2-enoate.
What is the SMILES notation for methyl 3-[3-(2-acetyloxyphenyl)phenyl]-2-benzamidoprop-2-enoate?
The canonical SMILES for methyl 3-[3-(2-acetyloxyphenyl)phenyl]-2-benzamidoprop-2-enoate is COC(=O)C(=Cc1cccc(-c2ccccc2OC(C)=O)c1)NC(=O)c1ccccc1.
What is the InChIKey of methyl 3-[3-(2-acetyloxyphenyl)phenyl]-2-benzamidoprop-2-enoate?
The InChIKey is WAUSUWUOGUIJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO5/c1-17(27)31-23-14-7-6-13-21(23)20-12-8-9-18(15-20)16-22(25(29)30-2)26-24(28)19-10-4-3-5-11-19/h3-16H,1-2H3,(H,26,28).
What are the key properties of methyl 3-[3-(2-acetyloxyphenyl)phenyl]-2-benzamidoprop-2-enoate?
methyl 3-[3-(2-acetyloxyphenyl)phenyl]-2-benzamidoprop-2-enoate has a molecular weight of 415.45 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(2-acetyloxyphenyl)phenyl]-2-benzamidoprop-2-enoate is sourced from PubChem (CID 90981447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).