3-(4-chlorophenyl)-1H-pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1H-pyrrole-2-carboxylate

C24H20Cl2N2O4 — CID 157420944

IUPAC3-(4-chlorophenyl)-1H-pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1-c1ccc(Cl)cc1.O=C(O)c1[nH]ccc1-c1ccc(Cl)cc1
InChIInChI=1S/C13H12ClNO2.C11H8ClNO2/c1-2-17-13(16)12-11(7-8-15-12)9-3-5-10(14)6-4-9;12-8-3-1-7(2-4-8)9-5-6-13-10(9)11(14)15/h3-8,15H,2H2,1H3;1-6,13H,(H,14,15)
InChIKeyBPJYOSIEFDYEEW-UHFFFAOYSA-N
MW471.34 g/mol
LogP6.55
Rot. Bonds5

About 3-(4-chlorophenyl)-1H-pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1H-pyrrole-2-carboxylate

3-(4-chlorophenyl)-1H-pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1H-pyrrole-2-carboxylate (PubChem CID 157420944) has the molecular formula C24H20Cl2N2O4 and a molecular weight of 471.34 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1H-pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1H-pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1H-pyrrole-2-carboxylate
PubChem CID157420944
Molecular FormulaC24H20Cl2N2O4
Molecular Weight471.34 g/mol
Exact Mass470.08
IUPAC Name3-(4-chlorophenyl)-1H-pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1-c1ccc(Cl)cc1.O=C(O)c1[nH]ccc1-c1ccc(Cl)cc1
InChIInChI=1S/C13H12ClNO2.C11H8ClNO2/c1-2-17-13(16)12-11(7-8-15-12)9-3-5-10(14)6-4-9;12-8-3-1-7(2-4-8)9-5-6-13-10(9)11(14)15/h3-8,15H,2H2,1H3;1-6,13H,(H,14,15)
InChIKeyBPJYOSIEFDYEEW-UHFFFAOYSA-N
XLogP6.55
TPSA95.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.34
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

Lynamicin B
CID 11271102
4-(4-chlorophenethyl)-1H-pyrrole-2-carboxylic acid
CID 11299678
Lynamicin A
CID 11304789
(3,4-dichlorophenyl)methyl 1H-pyrrole-2-carboxylate
CID 7997154
Lynamicin D
CID 11329151
Lynamicin E
CID 11155093
3-(2-chlorophenyl)-4-ethyl-5-(1~{H}-indol-4-yl)-1~{H}-pyrrole-2-carboxylic acid
CID 146350069
(S)-2-Benzoylamino-3-(1H-indol-3-yl)-propionic acid 4-chloro-benzyl ester
CID 10477953
Lycogarubicacid methyl ester
CID 11338520
4-(4-Chlorophenyl)-1H-pyrrole-2-carboxylic acid
CID 12897099
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 30764820
Lynamicin F
CID 118711964

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1H-pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of 3-(4-chlorophenyl)-1H-pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1H-pyrrole-2-carboxylate (CID 157420944) is 3-(4-chlorophenyl)-1H-pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for 3-(4-chlorophenyl)-1H-pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for 3-(4-chlorophenyl)-1H-pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]ccc1-c1ccc(Cl)cc1.O=C(O)c1[nH]ccc1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1H-pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1H-pyrrole-2-carboxylate?
The InChIKey is BPJYOSIEFDYEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2.C11H8ClNO2/c1-2-17-13(16)12-11(7-8-15-12)9-3-5-10(14)6-4-9;12-8-3-1-7(2-4-8)9-5-6-13-10(9)11(14)15/h3-8,15H,2H2,1H3;1-6,13H,(H,14,15).
What are the key properties of 3-(4-chlorophenyl)-1H-pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1H-pyrrole-2-carboxylate?
3-(4-chlorophenyl)-1H-pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1H-pyrrole-2-carboxylate has a molecular weight of 471.34 g/mol, XLogP of 6.55, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1H-pyrrole-2-carboxylic acid;ethyl 3-(4-chlorophenyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 157420944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).