7-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]heptanoic acid

C20H24Cl2N2O5 — CID 54691738

IUPAC7-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]heptanoic acid
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1=C(O)C(=O)N(CCCCCCC(=O)O)C1
InChIInChI=1S/C20H24Cl2N2O5/c1-23(11-13-7-8-15(21)16(22)10-13)19(28)14-12-24(20(29)18(14)27)9-5-3-2-4-6-17(25)26/h7-8,10,27H,2-6,9,11-12H2,1H3,(H,25,26)
InChIKeyVNORSHAJJCSTOX-UHFFFAOYSA-N
MW443.33 g/mol
LogP3.64
Rot. Bonds10

About 7-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]heptanoic acid

7-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]heptanoic acid (PubChem CID 54691738) has the molecular formula C20H24Cl2N2O5 and a molecular weight of 443.33 g/mol. Its IUPAC name is 7-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]heptanoic acid
PubChem CID54691738
Molecular FormulaC20H24Cl2N2O5
Molecular Weight443.33 g/mol
Exact Mass442.11
IUPAC Name7-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]heptanoic acid
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1=C(O)C(=O)N(CCCCCCC(=O)O)C1
InChIInChI=1S/C20H24Cl2N2O5/c1-23(11-13-7-8-15(21)16(22)10-13)19(28)14-12-24(20(29)18(14)27)9-5-3-2-4-6-17(25)26/h7-8,10,27H,2-6,9,11-12H2,1H3,(H,25,26)
InChIKeyVNORSHAJJCSTOX-UHFFFAOYSA-N
XLogP3.64
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.33
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]heptanoic acid?
The IUPAC name of 7-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]heptanoic acid (CID 54691738) is 7-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]heptanoic acid.
What is the SMILES notation for 7-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]heptanoic acid?
The canonical SMILES for 7-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]heptanoic acid is CN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1=C(O)C(=O)N(CCCCCCC(=O)O)C1.
What is the InChIKey of 7-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]heptanoic acid?
The InChIKey is VNORSHAJJCSTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N2O5/c1-23(11-13-7-8-15(21)16(22)10-13)19(28)14-12-24(20(29)18(14)27)9-5-3-2-4-6-17(25)26/h7-8,10,27H,2-6,9,11-12H2,1H3,(H,25,26).
What are the key properties of 7-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]heptanoic acid?
7-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]heptanoic acid has a molecular weight of 443.33 g/mol, XLogP of 3.64, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]heptanoic acid is sourced from PubChem (CID 54691738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).