diethyl 4-[[4-(4-chlorobenzoyl)phenyl]methyl]-1H-pyrrole-2,3-dicarboxylate

C24H22ClNO5 — CID 22373664

IUPACdiethyl 4-[[4-(4-chlorobenzoyl)phenyl]methyl]-1H-pyrrole-2,3-dicarboxylate
SMILESCCOC(=O)c1[nH]cc(Cc2ccc(C(=O)c3ccc(Cl)cc3)cc2)c1C(=O)OCC
InChIInChI=1S/C24H22ClNO5/c1-3-30-23(28)20-18(14-26-21(20)24(29)31-4-2)13-15-5-7-16(8-6-15)22(27)17-9-11-19(25)12-10-17/h5-12,14,26H,3-4,13H2,1-2H3
InChIKeySWJKREVXPGDPPB-UHFFFAOYSA-N
MW439.90 g/mol
LogP4.84
Rot. Bonds8

About diethyl 4-[[4-(4-chlorobenzoyl)phenyl]methyl]-1H-pyrrole-2,3-dicarboxylate

diethyl 4-[[4-(4-chlorobenzoyl)phenyl]methyl]-1H-pyrrole-2,3-dicarboxylate (PubChem CID 22373664) has the molecular formula C24H22ClNO5 and a molecular weight of 439.90 g/mol. Its IUPAC name is diethyl 4-[[4-(4-chlorobenzoyl)phenyl]methyl]-1H-pyrrole-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[[4-(4-chlorobenzoyl)phenyl]methyl]-1H-pyrrole-2,3-dicarboxylate
PubChem CID22373664
Molecular FormulaC24H22ClNO5
Molecular Weight439.90 g/mol
Exact Mass439.12
IUPAC Namediethyl 4-[[4-(4-chlorobenzoyl)phenyl]methyl]-1H-pyrrole-2,3-dicarboxylate
SMILESCCOC(=O)c1[nH]cc(Cc2ccc(C(=O)c3ccc(Cl)cc3)cc2)c1C(=O)OCC
InChIInChI=1S/C24H22ClNO5/c1-3-30-23(28)20-18(14-26-21(20)24(29)31-4-2)13-15-5-7-16(8-6-15)22(27)17-9-11-19(25)12-10-17/h5-12,14,26H,3-4,13H2,1-2H3
InChIKeySWJKREVXPGDPPB-UHFFFAOYSA-N
XLogP4.84
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-[[4-(4-chlorobenzoyl)phenyl]methyl]-1H-pyrrole-2,3-dicarboxylate?
The IUPAC name of diethyl 4-[[4-(4-chlorobenzoyl)phenyl]methyl]-1H-pyrrole-2,3-dicarboxylate (CID 22373664) is diethyl 4-[[4-(4-chlorobenzoyl)phenyl]methyl]-1H-pyrrole-2,3-dicarboxylate.
What is the SMILES notation for diethyl 4-[[4-(4-chlorobenzoyl)phenyl]methyl]-1H-pyrrole-2,3-dicarboxylate?
The canonical SMILES for diethyl 4-[[4-(4-chlorobenzoyl)phenyl]methyl]-1H-pyrrole-2,3-dicarboxylate is CCOC(=O)c1[nH]cc(Cc2ccc(C(=O)c3ccc(Cl)cc3)cc2)c1C(=O)OCC.
What is the InChIKey of diethyl 4-[[4-(4-chlorobenzoyl)phenyl]methyl]-1H-pyrrole-2,3-dicarboxylate?
The InChIKey is SWJKREVXPGDPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO5/c1-3-30-23(28)20-18(14-26-21(20)24(29)31-4-2)13-15-5-7-16(8-6-15)22(27)17-9-11-19(25)12-10-17/h5-12,14,26H,3-4,13H2,1-2H3.
What are the key properties of diethyl 4-[[4-(4-chlorobenzoyl)phenyl]methyl]-1H-pyrrole-2,3-dicarboxylate?
diethyl 4-[[4-(4-chlorobenzoyl)phenyl]methyl]-1H-pyrrole-2,3-dicarboxylate has a molecular weight of 439.90 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[[4-(4-chlorobenzoyl)phenyl]methyl]-1H-pyrrole-2,3-dicarboxylate is sourced from PubChem (CID 22373664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).