ethyl 4-[(3,4-dichlorophenyl)methyl]-2-phenyl-1H-pyrrole-3-carboxylate

C20H17Cl2NO2 — CID 18871128

IUPACethyl 4-[(3,4-dichlorophenyl)methyl]-2-phenyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(Cc2ccc(Cl)c(Cl)c2)c[nH]c1-c1ccccc1
InChIInChI=1S/C20H17Cl2NO2/c1-2-25-20(24)18-15(10-13-8-9-16(21)17(22)11-13)12-23-19(18)14-6-4-3-5-7-14/h3-9,11-12,23H,2,10H2,1H3
InChIKeyWBVTUDXEXCKTAB-UHFFFAOYSA-N
MW374.27 g/mol
LogP5.76
Rot. Bonds5

About ethyl 4-[(3,4-dichlorophenyl)methyl]-2-phenyl-1H-pyrrole-3-carboxylate

ethyl 4-[(3,4-dichlorophenyl)methyl]-2-phenyl-1H-pyrrole-3-carboxylate (PubChem CID 18871128) has the molecular formula C20H17Cl2NO2 and a molecular weight of 374.27 g/mol. Its IUPAC name is ethyl 4-[(3,4-dichlorophenyl)methyl]-2-phenyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3,4-dichlorophenyl)methyl]-2-phenyl-1H-pyrrole-3-carboxylate
PubChem CID18871128
Molecular FormulaC20H17Cl2NO2
Molecular Weight374.27 g/mol
Exact Mass373.06
IUPAC Nameethyl 4-[(3,4-dichlorophenyl)methyl]-2-phenyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(Cc2ccc(Cl)c(Cl)c2)c[nH]c1-c1ccccc1
InChIInChI=1S/C20H17Cl2NO2/c1-2-25-20(24)18-15(10-13-8-9-16(21)17(22)11-13)12-23-19(18)14-6-4-3-5-7-14/h3-9,11-12,23H,2,10H2,1H3
InChIKeyWBVTUDXEXCKTAB-UHFFFAOYSA-N
XLogP5.76
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.27
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3,4-dichlorophenyl)methyl]-2-phenyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[(3,4-dichlorophenyl)methyl]-2-phenyl-1H-pyrrole-3-carboxylate (CID 18871128) is ethyl 4-[(3,4-dichlorophenyl)methyl]-2-phenyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(3,4-dichlorophenyl)methyl]-2-phenyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[(3,4-dichlorophenyl)methyl]-2-phenyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(Cc2ccc(Cl)c(Cl)c2)c[nH]c1-c1ccccc1.
What is the InChIKey of ethyl 4-[(3,4-dichlorophenyl)methyl]-2-phenyl-1H-pyrrole-3-carboxylate?
The InChIKey is WBVTUDXEXCKTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2NO2/c1-2-25-20(24)18-15(10-13-8-9-16(21)17(22)11-13)12-23-19(18)14-6-4-3-5-7-14/h3-9,11-12,23H,2,10H2,1H3.
What are the key properties of ethyl 4-[(3,4-dichlorophenyl)methyl]-2-phenyl-1H-pyrrole-3-carboxylate?
ethyl 4-[(3,4-dichlorophenyl)methyl]-2-phenyl-1H-pyrrole-3-carboxylate has a molecular weight of 374.27 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3,4-dichlorophenyl)methyl]-2-phenyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 18871128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).