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

C15H17Cl2N2O6P — CID 54691735

IUPAC2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethylphosphonic acid
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1=C(O)C(=O)N(CCP(=O)(O)O)C1
InChIInChI=1S/C15H17Cl2N2O6P/c1-18(7-9-2-3-11(16)12(17)6-9)14(21)10-8-19(15(22)13(10)20)4-5-26(23,24)25/h2-3,6,20H,4-5,7-8H2,1H3,(H2,23,24,25)
InChIKeyJGDYDJVOVLFWJX-UHFFFAOYSA-N
MW423.19 g/mol
LogP1.78
Rot. Bonds6

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

2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethylphosphonic acid (PubChem CID 54691735) has the molecular formula C15H17Cl2N2O6P and a molecular weight of 423.19 g/mol. Its IUPAC name is 2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethylphosphonic acid
PubChem CID54691735
Molecular FormulaC15H17Cl2N2O6P
Molecular Weight423.19 g/mol
Exact Mass422.02
IUPAC Name2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethylphosphonic acid
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1=C(O)C(=O)N(CCP(=O)(O)O)C1
InChIInChI=1S/C15H17Cl2N2O6P/c1-18(7-9-2-3-11(16)12(17)6-9)14(21)10-8-19(15(22)13(10)20)4-5-26(23,24)25/h2-3,6,20H,4-5,7-8H2,1H3,(H2,23,24,25)
InChIKeyJGDYDJVOVLFWJX-UHFFFAOYSA-N
XLogP1.78
TPSA118.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.19
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Hydroxy-1-methyl-5-oxo-2,5-dihydro-1h-pyrrole-3-carboxylic acid [3-(3,4-dichlorophenyl)-propyl]-amide
CID 54704622
1-benzyl-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
CID 89489363
N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
CID 89489436
N-[2-(3,4-dichlorophenyl)ethyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
CID 90302407
1-butyl-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
CID 89489402
1-[(3-chlorophenyl)methyl]-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
CID 89489403
N-[(3,4-dichlorophenyl)methyl]-4-hydroxy-N-methyl-1-(2-morpholinoethyl)-5-oxo-2H-pyrrole-3-carboxamide
CID 54691036
4-[3-[(3,4-dichlorophenyl)methyl-methyl-carbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoic acid
CID 54691713
3-[3-[3-[(3,4-dichlorophenyl)methyl-methyl-carbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoylamino]propanoic acid
CID 54691726
2-[3-[(3,4-dichlorophenyl)methyl-methyl-carbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid
CID 54691730
7-[3-[(3,4-dichlorophenyl)methyl-methyl-carbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]heptanoic acid
CID 54691738
2-[3-[3-[(3,4-dichlorophenyl)methyl-methyl-carbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoylamino]acetic acid
CID 54691743

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethylphosphonic acid?
The IUPAC name of 2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethylphosphonic acid (CID 54691735) is 2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethylphosphonic acid?
The canonical SMILES for 2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethylphosphonic acid is CN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1=C(O)C(=O)N(CCP(=O)(O)O)C1.
What is the InChIKey of 2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethylphosphonic acid?
The InChIKey is JGDYDJVOVLFWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2N2O6P/c1-18(7-9-2-3-11(16)12(17)6-9)14(21)10-8-19(15(22)13(10)20)4-5-26(23,24)25/h2-3,6,20H,4-5,7-8H2,1H3,(H2,23,24,25).
What are the key properties of 2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethylphosphonic acid?
2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethylphosphonic acid has a molecular weight of 423.19 g/mol, XLogP of 1.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethylphosphonic acid is sourced from PubChem (CID 54691735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).