4-acetyl-N-[4-(2-chlorophenoxy)phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

C21H19ClN2O3 — CID 18205520

IUPAC4-acetyl-N-[4-(2-chlorophenoxy)phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(Oc3ccccc3Cl)cc2)c1C
InChIInChI=1S/C21H19ClN2O3/c1-12-19(14(3)25)13(2)23-20(12)21(26)24-15-8-10-16(11-9-15)27-18-7-5-4-6-17(18)22/h4-11,23H,1-3H3,(H,24,26)
InChIKeyMSWHRPKWXXGTCN-UHFFFAOYSA-N
MW382.85 g/mol
LogP5.53
Rot. Bonds5

About 4-acetyl-N-[4-(2-chlorophenoxy)phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

4-acetyl-N-[4-(2-chlorophenoxy)phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (PubChem CID 18205520) has the molecular formula C21H19ClN2O3 and a molecular weight of 382.85 g/mol. Its IUPAC name is 4-acetyl-N-[4-(2-chlorophenoxy)phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[4-(2-chlorophenoxy)phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
PubChem CID18205520
Molecular FormulaC21H19ClN2O3
Molecular Weight382.85 g/mol
Exact Mass382.11
IUPAC Name4-acetyl-N-[4-(2-chlorophenoxy)phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(Oc3ccccc3Cl)cc2)c1C
InChIInChI=1S/C21H19ClN2O3/c1-12-19(14(3)25)13(2)23-20(12)21(26)24-15-8-10-16(11-9-15)27-18-7-5-4-6-17(18)22/h4-11,23H,1-3H3,(H,24,26)
InChIKeyMSWHRPKWXXGTCN-UHFFFAOYSA-N
XLogP5.53
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.85
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-acetyl-N-(4-ethoxyphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 866998
4-acetyl-N-(3-chloro-4-methoxyphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 867011
2-O-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2383061
4-acetyl-N-(3-chloro-4-methoxyphenyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
CID 3236044
4-acetyl-N-(4-methoxyphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 866988
4-acetyl-N-(5-chloro-2-methoxyphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 867009
4-acetyl-3-ethyl-N-(4-methoxyphenyl)-5-methyl-1H-pyrrole-2-carboxamide
CID 3245819
N-(3-chloro-4-methoxyphenyl)-2-[2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]-2-oxoacetamide
CID 16017025
3-methyl-4-oxo-N-(4-phenoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxamide
CID 17443220
2-[[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 8001186
N-(3-Chloro-4-methoxyphenyl)-5-ethyl-1-methyl-4-oxo-1H,4H,5H-pyrrolo[3,2-C]pyridine-2-carboxamide
CID 53134439
4-acetyl-3,5-dimethyl-N-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carboxamide
CID 867013

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[4-(2-chlorophenoxy)phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-[4-(2-chlorophenoxy)phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (CID 18205520) is 4-acetyl-N-[4-(2-chlorophenoxy)phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[4-(2-chlorophenoxy)phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[4-(2-chlorophenoxy)phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(Oc3ccccc3Cl)cc2)c1C.
What is the InChIKey of 4-acetyl-N-[4-(2-chlorophenoxy)phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The InChIKey is MSWHRPKWXXGTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3/c1-12-19(14(3)25)13(2)23-20(12)21(26)24-15-8-10-16(11-9-15)27-18-7-5-4-6-17(18)22/h4-11,23H,1-3H3,(H,24,26).
What are the key properties of 4-acetyl-N-[4-(2-chlorophenoxy)phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
4-acetyl-N-[4-(2-chlorophenoxy)phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide has a molecular weight of 382.85 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[4-(2-chlorophenoxy)phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 18205520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).