ethyl 4-[3-[(2,4-dichlorophenyl)-imidazol-1-ylmethyl]pyrrol-1-yl]-1H-pyrrole-3-carboxylate

C21H18Cl2N4O2 — CID 10048259

IUPACethyl 4-[3-[(2,4-dichlorophenyl)-imidazol-1-ylmethyl]pyrrol-1-yl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c[nH]cc1-n1ccc(C(c2ccc(Cl)cc2Cl)n2ccnc2)c1
InChIInChI=1S/C21H18Cl2N4O2/c1-2-29-21(28)17-10-25-11-19(17)26-7-5-14(12-26)20(27-8-6-24-13-27)16-4-3-15(22)9-18(16)23/h3-13,20,25H,2H2,1H3
InChIKeyLIUXZUGPRIGKNL-UHFFFAOYSA-N
MW429.31 g/mol
LogP5.12
Rot. Bonds6

About ethyl 4-[3-[(2,4-dichlorophenyl)-imidazol-1-ylmethyl]pyrrol-1-yl]-1H-pyrrole-3-carboxylate

ethyl 4-[3-[(2,4-dichlorophenyl)-imidazol-1-ylmethyl]pyrrol-1-yl]-1H-pyrrole-3-carboxylate (PubChem CID 10048259) has the molecular formula C21H18Cl2N4O2 and a molecular weight of 429.31 g/mol. Its IUPAC name is ethyl 4-[3-[(2,4-dichlorophenyl)-imidazol-1-ylmethyl]pyrrol-1-yl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[(2,4-dichlorophenyl)-imidazol-1-ylmethyl]pyrrol-1-yl]-1H-pyrrole-3-carboxylate
PubChem CID10048259
Molecular FormulaC21H18Cl2N4O2
Molecular Weight429.31 g/mol
Exact Mass428.08
IUPAC Nameethyl 4-[3-[(2,4-dichlorophenyl)-imidazol-1-ylmethyl]pyrrol-1-yl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c[nH]cc1-n1ccc(C(c2ccc(Cl)cc2Cl)n2ccnc2)c1
InChIInChI=1S/C21H18Cl2N4O2/c1-2-29-21(28)17-10-25-11-19(17)26-7-5-14(12-26)20(27-8-6-24-13-27)16-4-3-15(22)9-18(16)23/h3-13,20,25H,2H2,1H3
InChIKeyLIUXZUGPRIGKNL-UHFFFAOYSA-N
XLogP5.12
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.31
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]imidazole
CID 53262807
1-[(2,4-dichlorophenyl)-[4-(4-methylsulfanylphenyl)-1H-pyrrol-3-yl]methyl]imidazole
CID 6481293
1-[(2,4-dichlorophenyl)-[4-(4-methoxyphenyl)-1H-pyrrol-3-yl]methyl]imidazole
CID 155561094
1-[[4-(4-chloro-2-pyrrol-1-ylphenyl)-1H-pyrrol-3-yl]-(2,4-dichlorophenyl)methyl]imidazole
CID 155515175
6-[(2,4-dichlorophenyl)-imidazol-1-ylmethyl]-3-methyl-1,3-benzoxazol-2-one
CID 42600489
1-[(1R)-1-(2,4-dichlorophenyl)-2-[(2R)-2-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]ethyl]imidazole
CID 166732164
1-[1-(2,4-dichlorophenyl)-2-[2-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]ethyl]imidazole
CID 139707946
1-[(2,4-dichlorophenyl)-(4-naphthalen-2-yl-1H-pyrrol-3-yl)methyl]imidazole
CID 155544140
3-(2,4-dichlorophenyl)-2-imidazol-1-ylbutanethioic S-acid
CID 88521711
[2-butoxy-2-(2,4-dichlorophenyl)-1-imidazol-1-ylethyl] nitrate
CID 173429455
ethyl 5-(2,5-dichlorophenyl)-2-oxo-1H-pyridine-3-carboxylate
CID 133093124
ethyl 6-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]hexanoate
CID 139779356

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(2,4-dichlorophenyl)-imidazol-1-ylmethyl]pyrrol-1-yl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[3-[(2,4-dichlorophenyl)-imidazol-1-ylmethyl]pyrrol-1-yl]-1H-pyrrole-3-carboxylate (CID 10048259) is ethyl 4-[3-[(2,4-dichlorophenyl)-imidazol-1-ylmethyl]pyrrol-1-yl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[3-[(2,4-dichlorophenyl)-imidazol-1-ylmethyl]pyrrol-1-yl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[3-[(2,4-dichlorophenyl)-imidazol-1-ylmethyl]pyrrol-1-yl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c[nH]cc1-n1ccc(C(c2ccc(Cl)cc2Cl)n2ccnc2)c1.
What is the InChIKey of ethyl 4-[3-[(2,4-dichlorophenyl)-imidazol-1-ylmethyl]pyrrol-1-yl]-1H-pyrrole-3-carboxylate?
The InChIKey is LIUXZUGPRIGKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4O2/c1-2-29-21(28)17-10-25-11-19(17)26-7-5-14(12-26)20(27-8-6-24-13-27)16-4-3-15(22)9-18(16)23/h3-13,20,25H,2H2,1H3.
What are the key properties of ethyl 4-[3-[(2,4-dichlorophenyl)-imidazol-1-ylmethyl]pyrrol-1-yl]-1H-pyrrole-3-carboxylate?
ethyl 4-[3-[(2,4-dichlorophenyl)-imidazol-1-ylmethyl]pyrrol-1-yl]-1H-pyrrole-3-carboxylate has a molecular weight of 429.31 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(2,4-dichlorophenyl)-imidazol-1-ylmethyl]pyrrol-1-yl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 10048259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).