4-(3-chloro-4-methylphenyl)-2-methyl-5-pentyl-1-(2-phosphorosoethyl)pyrrole-3-carboxamide

C20H26ClN2O2P — CID 59526418

IUPAC4-(3-chloro-4-methylphenyl)-2-methyl-5-pentyl-1-(2-phosphorosoethyl)pyrrole-3-carboxamide
SMILESCCCCCc1c(-c2ccc(C)c(Cl)c2)c(C(N)=O)c(C)n1CCP=O
InChIInChI=1S/C20H26ClN2O2P/c1-4-5-6-7-17-19(15-9-8-13(2)16(21)12-15)18(20(22)24)14(3)23(17)10-11-26-25/h8-9,12H,4-7,10-11H2,1-3H3,(H2,22,24)
InChIKeyVDMMQBYMVQQIGB-UHFFFAOYSA-N
MW392.87 g/mol
LogP5.55
Rot. Bonds9

About 4-(3-chloro-4-methylphenyl)-2-methyl-5-pentyl-1-(2-phosphorosoethyl)pyrrole-3-carboxamide

4-(3-chloro-4-methylphenyl)-2-methyl-5-pentyl-1-(2-phosphorosoethyl)pyrrole-3-carboxamide (PubChem CID 59526418) has the molecular formula C20H26ClN2O2P and a molecular weight of 392.87 g/mol. Its IUPAC name is 4-(3-chloro-4-methylphenyl)-2-methyl-5-pentyl-1-(2-phosphorosoethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-4-methylphenyl)-2-methyl-5-pentyl-1-(2-phosphorosoethyl)pyrrole-3-carboxamide
PubChem CID59526418
Molecular FormulaC20H26ClN2O2P
Molecular Weight392.87 g/mol
Exact Mass392.14
IUPAC Name4-(3-chloro-4-methylphenyl)-2-methyl-5-pentyl-1-(2-phosphorosoethyl)pyrrole-3-carboxamide
SMILESCCCCCc1c(-c2ccc(C)c(Cl)c2)c(C(N)=O)c(C)n1CCP=O
InChIInChI=1S/C20H26ClN2O2P/c1-4-5-6-7-17-19(15-9-8-13(2)16(21)12-15)18(20(22)24)14(3)23(17)10-11-26-25/h8-9,12H,4-7,10-11H2,1-3H3,(H2,22,24)
InChIKeyVDMMQBYMVQQIGB-UHFFFAOYSA-N
XLogP5.55
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.87
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chloro-4-methylphenyl)-2-methyl-5-(2-methylpropyl)-1-(2-phosphorosoethyl)pyrrole-3-carboxamide
CID 59526448
2-methyl-4-(4-methylphenyl)-1-(2-phosphorosoethyl)-5-propylpyrrole-3-carboxamide
CID 59526415
1-(3-hydroxypropyl)-2-methyl-4-(4-methylphenyl)-5-pentylpyrrole-3-carboxamide
CID 3794616
5-butyl-2-methyl-4-phenyl-1-undecylpyrrole-3-carboxamide
CID 3864834
2-methyl-5-pentyl-4-phenyl-1-(2-phenylethyl)pyrrole-3-carboxamide
CID 3815467
4-(3-fluorophenyl)-2-methyl-5-pentyl-1-propylpyrrole-3-carboxamide
CID 3697404
1-benzyl-2-methyl-5-pentyl-4-(4-phenylphenyl)pyrrole-3-carboxamide
CID 3690557
2-methyl-4-(4-methylphenyl)-5-pentyl-1-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide
CID 3758557
4-(2-chlorophenyl)-1-(3-hydroxypropyl)-2-methyl-5-pentylpyrrole-3-carboxamide
CID 3857314
methyl 4-(1-benzyl-4-carbamoyl-5-methyl-2-pentylpyrrol-3-yl)benzoate
CID 3740968
1-butyl-2-methyl-4-(4-phenylphenyl)-5-propylpyrrole-3-carboxamide
CID 3744481
1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-5-pentyl-4-phenylpyrrole-3-carboxamide
CID 3842962

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methylphenyl)-2-methyl-5-pentyl-1-(2-phosphorosoethyl)pyrrole-3-carboxamide?
The IUPAC name of 4-(3-chloro-4-methylphenyl)-2-methyl-5-pentyl-1-(2-phosphorosoethyl)pyrrole-3-carboxamide (CID 59526418) is 4-(3-chloro-4-methylphenyl)-2-methyl-5-pentyl-1-(2-phosphorosoethyl)pyrrole-3-carboxamide.
What is the SMILES notation for 4-(3-chloro-4-methylphenyl)-2-methyl-5-pentyl-1-(2-phosphorosoethyl)pyrrole-3-carboxamide?
The canonical SMILES for 4-(3-chloro-4-methylphenyl)-2-methyl-5-pentyl-1-(2-phosphorosoethyl)pyrrole-3-carboxamide is CCCCCc1c(-c2ccc(C)c(Cl)c2)c(C(N)=O)c(C)n1CCP=O.
What is the InChIKey of 4-(3-chloro-4-methylphenyl)-2-methyl-5-pentyl-1-(2-phosphorosoethyl)pyrrole-3-carboxamide?
The InChIKey is VDMMQBYMVQQIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN2O2P/c1-4-5-6-7-17-19(15-9-8-13(2)16(21)12-15)18(20(22)24)14(3)23(17)10-11-26-25/h8-9,12H,4-7,10-11H2,1-3H3,(H2,22,24).
What are the key properties of 4-(3-chloro-4-methylphenyl)-2-methyl-5-pentyl-1-(2-phosphorosoethyl)pyrrole-3-carboxamide?
4-(3-chloro-4-methylphenyl)-2-methyl-5-pentyl-1-(2-phosphorosoethyl)pyrrole-3-carboxamide has a molecular weight of 392.87 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methylphenyl)-2-methyl-5-pentyl-1-(2-phosphorosoethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 59526418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).