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

C28H23NO7 — CID 3708962

IUPAC3-[2-(2,5-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]benzoic acid
SMILESCOc1ccc(OC)c(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C28H23NO7/c1-35-20-12-14-23(36-2)21(16-20)25-24(22(30)13-11-17-7-4-3-5-8-17)26(31)27(32)29(25)19-10-6-9-18(15-19)28(33)34/h3-16,25,31H,1-2H3,(H,33,34)
InChIKeyYMEFUYHMYUWAIG-UHFFFAOYSA-N
MW485.49 g/mol
LogP4.58
Rot. Bonds8

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

3-[2-(2,5-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]benzoic acid (PubChem CID 3708962) has the molecular formula C28H23NO7 and a molecular weight of 485.49 g/mol. Its IUPAC name is 3-[2-(2,5-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-(2,5-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]benzoic acid
PubChem CID3708962
Molecular FormulaC28H23NO7
Molecular Weight485.49 g/mol
Exact Mass485.15
IUPAC Name3-[2-(2,5-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]benzoic acid
SMILESCOc1ccc(OC)c(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C28H23NO7/c1-35-20-12-14-23(36-2)21(16-20)25-24(22(30)13-11-17-7-4-3-5-8-17)26(31)27(32)29(25)19-10-6-9-18(15-19)28(33)34/h3-16,25,31H,1-2H3,(H,33,34)
InChIKeyYMEFUYHMYUWAIG-UHFFFAOYSA-N
XLogP4.58
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(2,4-dimethoxyphenyl)-4-hydroxy-1-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 41032905
3-[4-hydroxy-5-oxo-2-phenyl-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]benzoic acid
CID 3516879
(2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(3-methylphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 41021135
(2S)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(4-methoxyphenyl)-3-[(Z)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 92847908
(2S)-2-(2-fluorophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 41033204
2-(2-fluorophenyl)-4-hydroxy-1-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 5348834
(2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(4-iodophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 94482968
4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(E)-3-phenylprop-2-enoyl]-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 6189554
2-(4-chlorophenyl)-4-hydroxy-1-(3-methylphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 3351282
(2R)-3-acetyl-2-(2,5-dimethoxyphenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 1112595
4-[(2R)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzoic acid
CID 7068202
(2R)-3-acetyl-2-(2,5-dimethoxyphenyl)-4-hydroxy-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 7408970

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[2-(2,5-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]benzoic acid (CID 3708962) is 3-[2-(2,5-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-(2,5-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[2-(2,5-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]benzoic acid is COc1ccc(OC)c(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[2-(2,5-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]benzoic acid?
The InChIKey is YMEFUYHMYUWAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO7/c1-35-20-12-14-23(36-2)21(16-20)25-24(22(30)13-11-17-7-4-3-5-8-17)26(31)27(32)29(25)19-10-6-9-18(15-19)28(33)34/h3-16,25,31H,1-2H3,(H,33,34).
What are the key properties of 3-[2-(2,5-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]benzoic acid?
3-[2-(2,5-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]benzoic acid has a molecular weight of 485.49 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 3708962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).