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

C21H22N2O4 — CID 90330645

IUPACN-[[4-(2,4-dimethylphenoxy)phenyl]methyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
SMILESCc1ccc(Oc2ccc(CNC(=O)C3=C(O)C(=O)N(C)C3)cc2)c(C)c1
InChIInChI=1S/C21H22N2O4/c1-13-4-9-18(14(2)10-13)27-16-7-5-15(6-8-16)11-22-20(25)17-12-23(3)21(26)19(17)24/h4-10,24H,11-12H2,1-3H3,(H,22,25)
InChIKeyIHQBEIGRJGKKMQ-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.00
Rot. Bonds5

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

N-[[4-(2,4-dimethylphenoxy)phenyl]methyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide (PubChem CID 90330645) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is N-[[4-(2,4-dimethylphenoxy)phenyl]methyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(2,4-dimethylphenoxy)phenyl]methyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
PubChem CID90330645
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC NameN-[[4-(2,4-dimethylphenoxy)phenyl]methyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
SMILESCc1ccc(Oc2ccc(CNC(=O)C3=C(O)C(=O)N(C)C3)cc2)c(C)c1
InChIInChI=1S/C21H22N2O4/c1-13-4-9-18(14(2)10-13)27-16-7-5-15(6-8-16)11-22-20(25)17-12-23(3)21(26)19(17)24/h4-10,24H,11-12H2,1-3H3,(H,22,25)
InChIKeyIHQBEIGRJGKKMQ-UHFFFAOYSA-N
XLogP3.00
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,4-dimethylphenoxy)phenyl]methyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide?
The IUPAC name of N-[[4-(2,4-dimethylphenoxy)phenyl]methyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide (CID 90330645) is N-[[4-(2,4-dimethylphenoxy)phenyl]methyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[[4-(2,4-dimethylphenoxy)phenyl]methyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide?
The canonical SMILES for N-[[4-(2,4-dimethylphenoxy)phenyl]methyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide is Cc1ccc(Oc2ccc(CNC(=O)C3=C(O)C(=O)N(C)C3)cc2)c(C)c1.
What is the InChIKey of N-[[4-(2,4-dimethylphenoxy)phenyl]methyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide?
The InChIKey is IHQBEIGRJGKKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-13-4-9-18(14(2)10-13)27-16-7-5-15(6-8-16)11-22-20(25)17-12-23(3)21(26)19(17)24/h4-10,24H,11-12H2,1-3H3,(H,22,25).
What are the key properties of N-[[4-(2,4-dimethylphenoxy)phenyl]methyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide?
N-[[4-(2,4-dimethylphenoxy)phenyl]methyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide has a molecular weight of 366.42 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,4-dimethylphenoxy)phenyl]methyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide is sourced from PubChem (CID 90330645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).