N-[[4-(3,4-dichlorophenoxy)phenyl]methyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide

C19H16Cl2N2O4 — CID 90330590

IUPACN-[[4-(3,4-dichlorophenoxy)phenyl]methyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
SMILESCN1CC(C(=O)NCc2ccc(Oc3ccc(Cl)c(Cl)c3)cc2)=C(O)C1=O
InChIInChI=1S/C19H16Cl2N2O4/c1-23-10-14(17(24)19(23)26)18(25)22-9-11-2-4-12(5-3-11)27-13-6-7-15(20)16(21)8-13/h2-8,24H,9-10H2,1H3,(H,22,25)
InChIKeyVPTRKICHVSOICV-UHFFFAOYSA-N
MW407.25 g/mol
LogP3.69
Rot. Bonds5

About N-[[4-(3,4-dichlorophenoxy)phenyl]methyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide

N-[[4-(3,4-dichlorophenoxy)phenyl]methyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide (PubChem CID 90330590) has the molecular formula C19H16Cl2N2O4 and a molecular weight of 407.25 g/mol. Its IUPAC name is N-[[4-(3,4-dichlorophenoxy)phenyl]methyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(3,4-dichlorophenoxy)phenyl]methyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
PubChem CID90330590
Molecular FormulaC19H16Cl2N2O4
Molecular Weight407.25 g/mol
Exact Mass406.05
IUPAC NameN-[[4-(3,4-dichlorophenoxy)phenyl]methyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
SMILESCN1CC(C(=O)NCc2ccc(Oc3ccc(Cl)c(Cl)c3)cc2)=C(O)C1=O
InChIInChI=1S/C19H16Cl2N2O4/c1-23-10-14(17(24)19(23)26)18(25)22-9-11-2-4-12(5-3-11)27-13-6-7-15(20)16(21)8-13/h2-8,24H,9-10H2,1H3,(H,22,25)
InChIKeyVPTRKICHVSOICV-UHFFFAOYSA-N
XLogP3.69
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.25
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,4-dichlorophenoxy)phenyl]methyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide?
The IUPAC name of N-[[4-(3,4-dichlorophenoxy)phenyl]methyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide (CID 90330590) is N-[[4-(3,4-dichlorophenoxy)phenyl]methyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[[4-(3,4-dichlorophenoxy)phenyl]methyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide?
The canonical SMILES for N-[[4-(3,4-dichlorophenoxy)phenyl]methyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide is CN1CC(C(=O)NCc2ccc(Oc3ccc(Cl)c(Cl)c3)cc2)=C(O)C1=O.
What is the InChIKey of N-[[4-(3,4-dichlorophenoxy)phenyl]methyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide?
The InChIKey is VPTRKICHVSOICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O4/c1-23-10-14(17(24)19(23)26)18(25)22-9-11-2-4-12(5-3-11)27-13-6-7-15(20)16(21)8-13/h2-8,24H,9-10H2,1H3,(H,22,25).
What are the key properties of N-[[4-(3,4-dichlorophenoxy)phenyl]methyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide?
N-[[4-(3,4-dichlorophenoxy)phenyl]methyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide has a molecular weight of 407.25 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,4-dichlorophenoxy)phenyl]methyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide is sourced from PubChem (CID 90330590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).