methyl 4-[1-benzyl-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-2-yl]benzoate

C28H23NO5 — CID 6004699

IUPACmethyl 4-[1-benzyl-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C28H23NO5/c1-34-28(33)22-15-13-21(14-16-22)25-24(23(30)17-12-19-8-4-2-5-9-19)26(31)27(32)29(25)18-20-10-6-3-7-11-20/h2-17,25,31H,18H2,1H3/b17-12+
InChIKeyIYGDXFHNGCZWEQ-SFQUDFHCSA-N
MW453.49 g/mol
LogP4.65
Rot. Bonds7

About methyl 4-[1-benzyl-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-2-yl]benzoate

methyl 4-[1-benzyl-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-2-yl]benzoate (PubChem CID 6004699) has the molecular formula C28H23NO5 and a molecular weight of 453.49 g/mol. Its IUPAC name is methyl 4-[1-benzyl-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-benzyl-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-2-yl]benzoate
PubChem CID6004699
Molecular FormulaC28H23NO5
Molecular Weight453.49 g/mol
Exact Mass453.16
IUPAC Namemethyl 4-[1-benzyl-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C28H23NO5/c1-34-28(33)22-15-13-21(14-16-22)25-24(23(30)17-12-19-8-4-2-5-9-19)26(31)27(32)29(25)18-20-10-6-3-7-11-20/h2-17,25,31H,18H2,1H3/b17-12+
InChIKeyIYGDXFHNGCZWEQ-SFQUDFHCSA-N
XLogP4.65
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[1-benzyl-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-2-yl]benzoate with MolForge

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Related Compounds

methyl 4-[4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-2-yl]benzoate
CID 6190131
1-benzyl-2-(4-chlorophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6190247
1-benzyl-2-(4-hexoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697533
4-hydroxy-1-(2-methoxyethyl)-2-phenyl-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697090
4-hydroxy-2-(4-hydroxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 6190109
(2S)-4-hydroxy-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 1112545
4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 6190116
(2R)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 27305443
methyl 4-[(2R)-1-[(4-fluorophenyl)methyl]-4-hydroxy-5-oxo-3-phenyl-2H-pyrrol-2-yl]benzoate
CID 94073138
2-(4-bromophenyl)-4-hydroxy-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697591
(2R)-2-(4-chlorophenyl)-4-hydroxy-1-(2-hydroxyethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 1496312
4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 6190119

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-benzyl-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-2-yl]benzoate?
The IUPAC name of methyl 4-[1-benzyl-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-2-yl]benzoate (CID 6004699) is methyl 4-[1-benzyl-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[1-benzyl-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-2-yl]benzoate?
The canonical SMILES for methyl 4-[1-benzyl-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-2-yl]benzoate is COC(=O)c1ccc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of methyl 4-[1-benzyl-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-2-yl]benzoate?
The InChIKey is IYGDXFHNGCZWEQ-SFQUDFHCSA-N. The full InChI is InChI=1S/C28H23NO5/c1-34-28(33)22-15-13-21(14-16-22)25-24(23(30)17-12-19-8-4-2-5-9-19)26(31)27(32)29(25)18-20-10-6-3-7-11-20/h2-17,25,31H,18H2,1H3/b17-12+.
What are the key properties of methyl 4-[1-benzyl-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-2-yl]benzoate?
methyl 4-[1-benzyl-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-2-yl]benzoate has a molecular weight of 453.49 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-benzyl-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-2-yl]benzoate is sourced from PubChem (CID 6004699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).