N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[2-[4-(1-hydroxyethenyl)phenyl]ethyl]-5-oxo-2H-pyrrole-3-carboxamide

C24H24Cl2N2O4 — CID 90306376

IUPACN-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[2-[4-(1-hydroxyethenyl)phenyl]ethyl]-5-oxo-2H-pyrrole-3-carboxamide
SMILESC=C(O)c1ccc(CCN2CC(C(=O)NCCCc3ccc(Cl)c(Cl)c3)=C(O)C2=O)cc1
InChIInChI=1S/C24H24Cl2N2O4/c1-15(29)18-7-4-16(5-8-18)10-12-28-14-19(22(30)24(28)32)23(31)27-11-2-3-17-6-9-20(25)21(26)13-17/h4-9,13,29-30H,1-3,10-12,14H2,(H,27,31)
InChIKeyJBQYXSCSIYVHKY-UHFFFAOYSA-N
MW475.37 g/mol
LogP4.47
Rot. Bonds9

About N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[2-[4-(1-hydroxyethenyl)phenyl]ethyl]-5-oxo-2H-pyrrole-3-carboxamide

N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[2-[4-(1-hydroxyethenyl)phenyl]ethyl]-5-oxo-2H-pyrrole-3-carboxamide (PubChem CID 90306376) has the molecular formula C24H24Cl2N2O4 and a molecular weight of 475.37 g/mol. Its IUPAC name is N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[2-[4-(1-hydroxyethenyl)phenyl]ethyl]-5-oxo-2H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[2-[4-(1-hydroxyethenyl)phenyl]ethyl]-5-oxo-2H-pyrrole-3-carboxamide
PubChem CID90306376
Molecular FormulaC24H24Cl2N2O4
Molecular Weight475.37 g/mol
Exact Mass474.11
IUPAC NameN-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[2-[4-(1-hydroxyethenyl)phenyl]ethyl]-5-oxo-2H-pyrrole-3-carboxamide
SMILESC=C(O)c1ccc(CCN2CC(C(=O)NCCCc3ccc(Cl)c(Cl)c3)=C(O)C2=O)cc1
InChIInChI=1S/C24H24Cl2N2O4/c1-15(29)18-7-4-16(5-8-18)10-12-28-14-19(22(30)24(28)32)23(31)27-11-2-3-17-6-9-20(25)21(26)13-17/h4-9,13,29-30H,1-3,10-12,14H2,(H,27,31)
InChIKeyJBQYXSCSIYVHKY-UHFFFAOYSA-N
XLogP4.47
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.37
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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]-4-hydroxy-1-methyl-2-[(4-methylphenyl)methyl]-5-oxo-2H-pyrrole-3-carboxamide
CID 89489348
N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-3-carboxamide
CID 89489364
1-[2-(2-chlorophenyl)ethyl]-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
CID 89489384
2-[[3-[3-(3,4-dichlorophenyl)propylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid
CID 89489393
N-[3-(3,4-dichlorophenyl)propyl]-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
CID 89489401
1-[(3-chlorophenyl)methyl]-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
CID 89489403
(E)-3-(3,4-dichlorophenyl)-N-[2-hydroxy-2-(4-methylphenyl)ethyl]prop-2-enamide
CID 57401497
4-[[3-[(3,4-dichlorophenyl)methyl-methyl-carbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid
CID 54691786
N-[3-(3,4-dichlorophenyl)propyl]-1-[2-(2-fluorophenyl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
CID 89489430
N-[4-(3,4-dichlorophenyl)butyl]-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
CID 89489447
N-[4-(3,4-dichlorophenyl)butyl]-1-[2-(3,4-difluorophenyl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
CID 89489448

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[2-[4-(1-hydroxyethenyl)phenyl]ethyl]-5-oxo-2H-pyrrole-3-carboxamide?
The IUPAC name of N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[2-[4-(1-hydroxyethenyl)phenyl]ethyl]-5-oxo-2H-pyrrole-3-carboxamide (CID 90306376) is N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[2-[4-(1-hydroxyethenyl)phenyl]ethyl]-5-oxo-2H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[2-[4-(1-hydroxyethenyl)phenyl]ethyl]-5-oxo-2H-pyrrole-3-carboxamide?
The canonical SMILES for N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[2-[4-(1-hydroxyethenyl)phenyl]ethyl]-5-oxo-2H-pyrrole-3-carboxamide is C=C(O)c1ccc(CCN2CC(C(=O)NCCCc3ccc(Cl)c(Cl)c3)=C(O)C2=O)cc1.
What is the InChIKey of N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[2-[4-(1-hydroxyethenyl)phenyl]ethyl]-5-oxo-2H-pyrrole-3-carboxamide?
The InChIKey is JBQYXSCSIYVHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N2O4/c1-15(29)18-7-4-16(5-8-18)10-12-28-14-19(22(30)24(28)32)23(31)27-11-2-3-17-6-9-20(25)21(26)13-17/h4-9,13,29-30H,1-3,10-12,14H2,(H,27,31).
What are the key properties of N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[2-[4-(1-hydroxyethenyl)phenyl]ethyl]-5-oxo-2H-pyrrole-3-carboxamide?
N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[2-[4-(1-hydroxyethenyl)phenyl]ethyl]-5-oxo-2H-pyrrole-3-carboxamide has a molecular weight of 475.37 g/mol, XLogP of 4.47, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-[2-[4-(1-hydroxyethenyl)phenyl]ethyl]-5-oxo-2H-pyrrole-3-carboxamide is sourced from PubChem (CID 90306376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).