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

C27H22N2O5 — CID 6190131

IUPACmethyl 4-[4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1
InChIInChI=1S/C27H22N2O5/c1-34-27(33)21-12-10-20(11-13-21)24-23(22(30)14-9-18-6-3-2-4-7-18)25(31)26(32)29(24)17-19-8-5-15-28-16-19/h2-16,24,31H,17H2,1H3/b14-9+
InChIKeyAEDYOKKRWMQGCY-NTEUORMPSA-N
MW454.48 g/mol
LogP4.05
Rot. Bonds7

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

methyl 4-[4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-2-yl]benzoate (PubChem CID 6190131) has the molecular formula C27H22N2O5 and a molecular weight of 454.48 g/mol. Its IUPAC name is methyl 4-[4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-2-yl]benzoate
PubChem CID6190131
Molecular FormulaC27H22N2O5
Molecular Weight454.48 g/mol
Exact Mass454.15
IUPAC Namemethyl 4-[4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1
InChIInChI=1S/C27H22N2O5/c1-34-27(33)21-12-10-20(11-13-21)24-23(22(30)14-9-18-6-3-2-4-7-18)25(31)26(32)29(24)17-19-8-5-15-28-16-19/h2-16,24,31H,17H2,1H3/b14-9+
InChIKeyAEDYOKKRWMQGCY-NTEUORMPSA-N
XLogP4.05
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[1-benzyl-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-2-yl]benzoate
CID 6004699
4-hydroxy-2-(4-hydroxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 6190109
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
4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 6190119
4-hydroxy-2-(3-pentoxyphenyl)-3-(3-phenylprop-2-enoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 4697394
2-(4-butoxy-3-ethoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 4697400
1-benzyl-2-(4-chlorophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6190247
3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-phenyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 4871056
3-acetyl-4-hydroxy-2-phenyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 649635
(2S)-3-acetyl-4-hydroxy-2-phenyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 699369
methyl 4-[3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]benzoate
CID 3252355

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-2-yl]benzoate?
The IUPAC name of methyl 4-[4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-2-yl]benzoate (CID 6190131) is methyl 4-[4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-2-yl]benzoate?
The canonical SMILES for methyl 4-[4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-2-yl]benzoate is COC(=O)c1ccc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1.
What is the InChIKey of methyl 4-[4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-2-yl]benzoate?
The InChIKey is AEDYOKKRWMQGCY-NTEUORMPSA-N. The full InChI is InChI=1S/C27H22N2O5/c1-34-27(33)21-12-10-20(11-13-21)24-23(22(30)14-9-18-6-3-2-4-7-18)25(31)26(32)29(24)17-19-8-5-15-28-16-19/h2-16,24,31H,17H2,1H3/b14-9+.
What are the key properties of methyl 4-[4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-2-yl]benzoate?
methyl 4-[4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-2-yl]benzoate has a molecular weight of 454.48 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-2-yl]benzoate is sourced from PubChem (CID 6190131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).