4-[(4-chlorophenyl)methyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[(4-chlorophenyl)methyl]-1H-pyrrole-2-carboxylate

C26H24Cl2N2O4 — CID 160807804

IUPAC4-[(4-chlorophenyl)methyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[(4-chlorophenyl)methyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccc(Cl)cc2)c[nH]1.O=C(O)c1cc(Cc2ccc(Cl)cc2)c[nH]1
InChIInChI=1S/C14H14ClNO2.C12H10ClNO2/c1-2-18-14(17)13-8-11(9-16-13)7-10-3-5-12(15)6-4-10;13-10-3-1-8(2-4-10)5-9-6-11(12(15)16)14-7-9/h3-6,8-9,16H,2,7H2,1H3;1-4,6-7,14H,5H2,(H,15,16)
InChIKeySDXQTWHSWJAHMU-UHFFFAOYSA-N
MW499.39 g/mol
LogP6.39
Rot. Bonds7

About 4-[(4-chlorophenyl)methyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[(4-chlorophenyl)methyl]-1H-pyrrole-2-carboxylate

4-[(4-chlorophenyl)methyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[(4-chlorophenyl)methyl]-1H-pyrrole-2-carboxylate (PubChem CID 160807804) has the molecular formula C26H24Cl2N2O4 and a molecular weight of 499.39 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[(4-chlorophenyl)methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[(4-chlorophenyl)methyl]-1H-pyrrole-2-carboxylate
PubChem CID160807804
Molecular FormulaC26H24Cl2N2O4
Molecular Weight499.39 g/mol
Exact Mass498.11
IUPAC Name4-[(4-chlorophenyl)methyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[(4-chlorophenyl)methyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccc(Cl)cc2)c[nH]1.O=C(O)c1cc(Cc2ccc(Cl)cc2)c[nH]1
InChIInChI=1S/C14H14ClNO2.C12H10ClNO2/c1-2-18-14(17)13-8-11(9-16-13)7-10-3-5-12(15)6-4-10;13-10-3-1-8(2-4-10)5-9-6-11(12(15)16)14-7-9/h3-6,8-9,16H,2,7H2,1H3;1-4,6-7,14H,5H2,(H,15,16)
InChIKeySDXQTWHSWJAHMU-UHFFFAOYSA-N
XLogP6.39
TPSA95.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.39
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[(4-chlorophenyl)methyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[(4-chlorophenyl)methyl]-1H-pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[(4-chlorophenyl)methyl]benzoate
CID 11414671
ethyl 4-[2-(4-methylphenyl)ethyl]-1H-pyrrole-2-carboxylate
CID 57452877
ethyl 4-[[2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxylate
CID 10083898
4-ethyl-1H-pyrrole-2-carboxylic acid
CID 84648388
ethyl 4-[(Z)-1-(4-chlorophenyl)prop-1-en-2-yl]-1H-pyrrole-2-carboxylate
CID 173475512
ethyl 4-bromo-1H-pyrrole-2-carboxylate
CID 5324607
2-(4-chloro-2-methylphenyl)acetyl chloride;4-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[2-(2,4-dichlorophenyl)acetyl]-1H-pyrrole-2-carboxylate;ethyl 4-[2-(2,4-dichlorophenyl)ethyl]-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate
CID 158594850
diethyl 4-[[4-(4-chlorobenzoyl)phenyl]methyl]-1H-pyrrole-2,3-dicarboxylate
CID 22373664
ethyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate
CID 5383640
ethyl 4-(4-bromophenyl)-1H-pyrrole-2-carboxylate
CID 14643812
ethyl 2-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 68982830
ethyl 5-[(4-chlorophenyl)methyl]-1H-pyrazole-4-carboxylate
CID 75360673

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[(4-chlorophenyl)methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[(4-chlorophenyl)methyl]-1H-pyrrole-2-carboxylate (CID 160807804) is 4-[(4-chlorophenyl)methyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[(4-chlorophenyl)methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[(4-chlorophenyl)methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[(4-chlorophenyl)methyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1cc(Cc2ccc(Cl)cc2)c[nH]1.O=C(O)c1cc(Cc2ccc(Cl)cc2)c[nH]1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[(4-chlorophenyl)methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is SDXQTWHSWJAHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2.C12H10ClNO2/c1-2-18-14(17)13-8-11(9-16-13)7-10-3-5-12(15)6-4-10;13-10-3-1-8(2-4-10)5-9-6-11(12(15)16)14-7-9/h3-6,8-9,16H,2,7H2,1H3;1-4,6-7,14H,5H2,(H,15,16).
What are the key properties of 4-[(4-chlorophenyl)methyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[(4-chlorophenyl)methyl]-1H-pyrrole-2-carboxylate?
4-[(4-chlorophenyl)methyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[(4-chlorophenyl)methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 499.39 g/mol, XLogP of 6.39, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[(4-chlorophenyl)methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 160807804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).