3-[4-hydroxy-5-oxo-2-phenyl-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]benzoic acid

C26H19NO5 — CID 3516879

IUPAC3-[4-hydroxy-5-oxo-2-phenyl-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]benzoic acid
SMILESO=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2cccc(C(=O)O)c2)C1c1ccccc1
InChIInChI=1S/C26H19NO5/c28-21(15-14-17-8-3-1-4-9-17)22-23(18-10-5-2-6-11-18)27(25(30)24(22)29)20-13-7-12-19(16-20)26(31)32/h1-16,23,29H,(H,31,32)
InChIKeySUZNQNRXMHUOAS-UHFFFAOYSA-N
MW425.44 g/mol
LogP4.57
Rot. Bonds6

About 3-[4-hydroxy-5-oxo-2-phenyl-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]benzoic acid

3-[4-hydroxy-5-oxo-2-phenyl-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]benzoic acid (PubChem CID 3516879) has the molecular formula C26H19NO5 and a molecular weight of 425.44 g/mol. Its IUPAC name is 3-[4-hydroxy-5-oxo-2-phenyl-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-hydroxy-5-oxo-2-phenyl-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]benzoic acid
PubChem CID3516879
Molecular FormulaC26H19NO5
Molecular Weight425.44 g/mol
Exact Mass425.13
IUPAC Name3-[4-hydroxy-5-oxo-2-phenyl-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]benzoic acid
SMILESO=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2cccc(C(=O)O)c2)C1c1ccccc1
InChIInChI=1S/C26H19NO5/c28-21(15-14-17-8-3-1-4-9-17)22-23(18-10-5-2-6-11-18)27(25(30)24(22)29)20-13-7-12-19(16-20)26(31)32/h1-16,23,29H,(H,31,32)
InChIKeySUZNQNRXMHUOAS-UHFFFAOYSA-N
XLogP4.57
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2,5-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]benzoic acid
CID 3708962
2-(4-chlorophenyl)-4-hydroxy-1-(3-methylphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 3351282
(2S)-4-hydroxy-1-(4-methylphenyl)-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 1046701
(2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(3-methylphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 41021135
4-hydroxy-2-(4-nitrophenyl)-1-phenyl-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 3555035
(2S)-4-hydroxy-2-(3-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 40910045
(2S)-2-(2-fluorophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 41033204
1-(4-ethoxyphenyl)-4-hydroxy-2-phenyl-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4972723
2-(2-fluorophenyl)-4-hydroxy-1-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 5348834
2-(4-fluorophenyl)-4-hydroxy-1-(4-methylphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 3576851
(2R)-2-(2,4-dimethoxyphenyl)-4-hydroxy-1-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 41032905
(2R)-4-hydroxy-2-(2-nitrophenyl)-1-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 41019996

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-5-oxo-2-phenyl-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[4-hydroxy-5-oxo-2-phenyl-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]benzoic acid (CID 3516879) is 3-[4-hydroxy-5-oxo-2-phenyl-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-hydroxy-5-oxo-2-phenyl-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[4-hydroxy-5-oxo-2-phenyl-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]benzoic acid is O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2cccc(C(=O)O)c2)C1c1ccccc1.
What is the InChIKey of 3-[4-hydroxy-5-oxo-2-phenyl-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]benzoic acid?
The InChIKey is SUZNQNRXMHUOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NO5/c28-21(15-14-17-8-3-1-4-9-17)22-23(18-10-5-2-6-11-18)27(25(30)24(22)29)20-13-7-12-19(16-20)26(31)32/h1-16,23,29H,(H,31,32).
What are the key properties of 3-[4-hydroxy-5-oxo-2-phenyl-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]benzoic acid?
3-[4-hydroxy-5-oxo-2-phenyl-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]benzoic acid has a molecular weight of 425.44 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-5-oxo-2-phenyl-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 3516879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).