4-[[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid

C21H18Cl2N2O5 — CID 54691786

IUPAC4-[[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1=C(O)C(=O)N(Cc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C21H18Cl2N2O5/c1-24(9-13-4-7-16(22)17(23)8-13)19(27)15-11-25(20(28)18(15)26)10-12-2-5-14(6-3-12)21(29)30/h2-8,26H,9-11H2,1H3,(H,29,30)
InChIKeyBKUPNIGHIVGMLS-UHFFFAOYSA-N
MW449.29 g/mol
LogP3.50
Rot. Bonds6

About 4-[[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid

4-[[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid (PubChem CID 54691786) has the molecular formula C21H18Cl2N2O5 and a molecular weight of 449.29 g/mol. Its IUPAC name is 4-[[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid
PubChem CID54691786
Molecular FormulaC21H18Cl2N2O5
Molecular Weight449.29 g/mol
Exact Mass448.06
IUPAC Name4-[[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1=C(O)C(=O)N(Cc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C21H18Cl2N2O5/c1-24(9-13-4-7-16(22)17(23)8-13)19(27)15-11-25(20(28)18(15)26)10-12-2-5-14(6-3-12)21(29)30/h2-8,26H,9-11H2,1H3,(H,29,30)
InChIKeyBKUPNIGHIVGMLS-UHFFFAOYSA-N
XLogP3.50
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.29
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid (CID 54691786) is 4-[[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid is CN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1=C(O)C(=O)N(Cc2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid?
The InChIKey is BKUPNIGHIVGMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O5/c1-24(9-13-4-7-16(22)17(23)8-13)19(27)15-11-25(20(28)18(15)26)10-12-2-5-14(6-3-12)21(29)30/h2-8,26H,9-11H2,1H3,(H,29,30).
What are the key properties of 4-[[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid?
4-[[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid has a molecular weight of 449.29 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 54691786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).