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

C17H18Cl2N2O5 — CID 54691713

IUPAC4-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoic acid
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1=C(O)C(=O)N(CCCC(=O)O)C1
InChIInChI=1S/C17H18Cl2N2O5/c1-20(8-10-4-5-12(18)13(19)7-10)16(25)11-9-21(17(26)15(11)24)6-2-3-14(22)23/h4-5,7,24H,2-3,6,8-9H2,1H3,(H,22,23)
InChIKeyJZYPERRXECRWET-UHFFFAOYSA-N
MW401.25 g/mol
LogP2.47
Rot. Bonds7

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

4-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoic acid (PubChem CID 54691713) has the molecular formula C17H18Cl2N2O5 and a molecular weight of 401.25 g/mol. Its IUPAC name is 4-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoic acid
PubChem CID54691713
Molecular FormulaC17H18Cl2N2O5
Molecular Weight401.25 g/mol
Exact Mass400.06
IUPAC Name4-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoic acid
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1=C(O)C(=O)N(CCCC(=O)O)C1
InChIInChI=1S/C17H18Cl2N2O5/c1-20(8-10-4-5-12(18)13(19)7-10)16(25)11-9-21(17(26)15(11)24)6-2-3-14(22)23/h4-5,7,24H,2-3,6,8-9H2,1H3,(H,22,23)
InChIKeyJZYPERRXECRWET-UHFFFAOYSA-N
XLogP2.47
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.25
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
ethyl 1-[(3,4-dichlorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
CID 54737683
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
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
2-[3-[(3,4-dichlorophenyl)methyl-methyl-carbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethylphosphonic acid
CID 54691735
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
3-[3-[(3,4-dichlorophenyl)methyl-methyl-carbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid
CID 54691746

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoic acid?
The IUPAC name of 4-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoic acid (CID 54691713) is 4-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoic acid?
The canonical SMILES for 4-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoic acid is CN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1=C(O)C(=O)N(CCCC(=O)O)C1.
What is the InChIKey of 4-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoic acid?
The InChIKey is JZYPERRXECRWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N2O5/c1-20(8-10-4-5-12(18)13(19)7-10)16(25)11-9-21(17(26)15(11)24)6-2-3-14(22)23/h4-5,7,24H,2-3,6,8-9H2,1H3,(H,22,23).
What are the key properties of 4-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoic acid?
4-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoic acid has a molecular weight of 401.25 g/mol, XLogP of 2.47, 7 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]butanoic acid is sourced from PubChem (CID 54691713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).