3-[5-[[1-(3,4-dimethylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]methyl]furan-2-yl]benzoic acid

C25H23NO5 — CID 166634239

IUPAC3-[5-[[1-(3,4-dimethylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]methyl]furan-2-yl]benzoic acid
SMILESCOC1=C(Cc2ccc(-c3cccc(C(=O)O)c3)o2)C(=O)N(c2ccc(C)c(C)c2)C1
InChIInChI=1S/C25H23NO5/c1-15-7-8-19(11-16(15)2)26-14-23(30-3)21(24(26)27)13-20-9-10-22(31-20)17-5-4-6-18(12-17)25(28)29/h4-12H,13-14H2,1-3H3,(H,28,29)
InChIKeyYMXXLCAOLPPTSX-UHFFFAOYSA-N
MW417.46 g/mol
LogP4.75
Rot. Bonds6

About 3-[5-[[1-(3,4-dimethylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]methyl]furan-2-yl]benzoic acid

3-[5-[[1-(3,4-dimethylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]methyl]furan-2-yl]benzoic acid (PubChem CID 166634239) has the molecular formula C25H23NO5 and a molecular weight of 417.46 g/mol. Its IUPAC name is 3-[5-[[1-(3,4-dimethylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[[1-(3,4-dimethylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]methyl]furan-2-yl]benzoic acid
PubChem CID166634239
Molecular FormulaC25H23NO5
Molecular Weight417.46 g/mol
Exact Mass417.16
IUPAC Name3-[5-[[1-(3,4-dimethylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]methyl]furan-2-yl]benzoic acid
SMILESCOC1=C(Cc2ccc(-c3cccc(C(=O)O)c3)o2)C(=O)N(c2ccc(C)c(C)c2)C1
InChIInChI=1S/C25H23NO5/c1-15-7-8-19(11-16(15)2)26-14-23(30-3)21(24(26)27)13-20-9-10-22(31-20)17-5-4-6-18(12-17)25(28)29/h4-12H,13-14H2,1-3H3,(H,28,29)
InChIKeyYMXXLCAOLPPTSX-UHFFFAOYSA-N
XLogP4.75
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[1-(3,4-dimethylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 3-[5-[[1-(3,4-dimethylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]methyl]furan-2-yl]benzoic acid (CID 166634239) is 3-[5-[[1-(3,4-dimethylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[[1-(3,4-dimethylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[[1-(3,4-dimethylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]methyl]furan-2-yl]benzoic acid is COC1=C(Cc2ccc(-c3cccc(C(=O)O)c3)o2)C(=O)N(c2ccc(C)c(C)c2)C1.
What is the InChIKey of 3-[5-[[1-(3,4-dimethylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]methyl]furan-2-yl]benzoic acid?
The InChIKey is YMXXLCAOLPPTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO5/c1-15-7-8-19(11-16(15)2)26-14-23(30-3)21(24(26)27)13-20-9-10-22(31-20)17-5-4-6-18(12-17)25(28)29/h4-12H,13-14H2,1-3H3,(H,28,29).
What are the key properties of 3-[5-[[1-(3,4-dimethylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]methyl]furan-2-yl]benzoic acid?
3-[5-[[1-(3,4-dimethylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]methyl]furan-2-yl]benzoic acid has a molecular weight of 417.46 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[1-(3,4-dimethylphenyl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 166634239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).