ethyl 3-(4-chlorophenyl)-4-methyl-5-phenyl-1H-pyrrole-2-carboxylate

C20H18ClNO2 — CID 12910346

IUPACethyl 3-(4-chlorophenyl)-4-methyl-5-phenyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(-c2ccccc2)c(C)c1-c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClNO2/c1-3-24-20(23)19-17(14-9-11-16(21)12-10-14)13(2)18(22-19)15-7-5-4-6-8-15/h4-12,22H,3H2,1-2H3
InChIKeyRZIIOXYNBSIUGF-UHFFFAOYSA-N
MW339.82 g/mol
LogP5.49
Rot. Bonds4

About ethyl 3-(4-chlorophenyl)-4-methyl-5-phenyl-1H-pyrrole-2-carboxylate

ethyl 3-(4-chlorophenyl)-4-methyl-5-phenyl-1H-pyrrole-2-carboxylate (PubChem CID 12910346) has the molecular formula C20H18ClNO2 and a molecular weight of 339.82 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-4-methyl-5-phenyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-4-methyl-5-phenyl-1H-pyrrole-2-carboxylate
PubChem CID12910346
Molecular FormulaC20H18ClNO2
Molecular Weight339.82 g/mol
Exact Mass339.10
IUPAC Nameethyl 3-(4-chlorophenyl)-4-methyl-5-phenyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(-c2ccccc2)c(C)c1-c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClNO2/c1-3-24-20(23)19-17(14-9-11-16(21)12-10-14)13(2)18(22-19)15-7-5-4-6-8-15/h4-12,22H,3H2,1-2H3
InChIKeyRZIIOXYNBSIUGF-UHFFFAOYSA-N
XLogP5.49
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.82
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

diethyl 5-[3,5-bis(ethoxycarbonyl)-4-phenyl-1H-pyrrol-2-yl]-3-phenyl-1H-pyrrole-2,4-dicarboxylate
CID 11731481
ethyl 4-benzoyl-3,5-diphenyl-1H-pyrrole-2-carboxylate
CID 146163429
ethyl 4,5-dichloro-3-(4-chlorophenyl)-1H-pyrrole-2-carboxylate
CID 177256247
ethyl 6-chloro-4-oxo-3-phenyl-1,9-dihydropyrrolo[2,3-b]quinoline-2-carboxylate
CID 164681090
methyl 3-(3,5-dichlorophenyl)-4-ethyl-5-phenyl-1H-pyrrole-2-carboxylate
CID 135385224
ethyl 3-(4-chlorophenyl)-5-ethoxy-1H-indole-2-carboxylate
CID 94830137
2-(4-chlorophenyl)-3-methyl-5-propanoyl-4-[4-(sulfinoamino)phenyl]-1H-pyrrole
CID 118213680
ethyl 6-chloro-2-methyl-4-phenylquinoline-3-carboxylate
CID 629761
ethyl 5-[4-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)phenyl]-3,4-diethyl-1H-pyrrole-2-carboxylate
CID 101267439
ethyl 5-chloro-2-hydroxy-3,6-dimethyl-4-phenylbenzoate
CID 101384022
N,N'-diamino-3-(3,5-dichlorophenyl)-4-methyl-5-phenyl-1H-pyrrole-2-carboximidamide
CID 142478509
ethyl 4-tert-butyl-3-phenyl-1H-indole-2-carboxylate
CID 69353100

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-4-methyl-5-phenyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-4-methyl-5-phenyl-1H-pyrrole-2-carboxylate (CID 12910346) is ethyl 3-(4-chlorophenyl)-4-methyl-5-phenyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-4-methyl-5-phenyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-4-methyl-5-phenyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(-c2ccccc2)c(C)c1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-4-methyl-5-phenyl-1H-pyrrole-2-carboxylate?
The InChIKey is RZIIOXYNBSIUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO2/c1-3-24-20(23)19-17(14-9-11-16(21)12-10-14)13(2)18(22-19)15-7-5-4-6-8-15/h4-12,22H,3H2,1-2H3.
What are the key properties of ethyl 3-(4-chlorophenyl)-4-methyl-5-phenyl-1H-pyrrole-2-carboxylate?
ethyl 3-(4-chlorophenyl)-4-methyl-5-phenyl-1H-pyrrole-2-carboxylate has a molecular weight of 339.82 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-4-methyl-5-phenyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 12910346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).