methyl 4-benzyl-2-(2,4-dichlorophenoxy)furo[3,2-b]pyrrole-5-carboxylate

C21H15Cl2NO4 — CID 101128974

IUPACmethyl 4-benzyl-2-(2,4-dichlorophenoxy)furo[3,2-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2oc(Oc3ccc(Cl)cc3Cl)cc2n1Cc1ccccc1
InChIInChI=1S/C21H15Cl2NO4/c1-26-21(25)17-10-19-16(24(17)12-13-5-3-2-4-6-13)11-20(28-19)27-18-8-7-14(22)9-15(18)23/h2-11H,12H2,1H3
InChIKeyMRQKEPIRELIHFZ-UHFFFAOYSA-N
MW416.26 g/mol
LogP6.17
Rot. Bonds5

About methyl 4-benzyl-2-(2,4-dichlorophenoxy)furo[3,2-b]pyrrole-5-carboxylate

methyl 4-benzyl-2-(2,4-dichlorophenoxy)furo[3,2-b]pyrrole-5-carboxylate (PubChem CID 101128974) has the molecular formula C21H15Cl2NO4 and a molecular weight of 416.26 g/mol. Its IUPAC name is methyl 4-benzyl-2-(2,4-dichlorophenoxy)furo[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-benzyl-2-(2,4-dichlorophenoxy)furo[3,2-b]pyrrole-5-carboxylate
PubChem CID101128974
Molecular FormulaC21H15Cl2NO4
Molecular Weight416.26 g/mol
Exact Mass415.04
IUPAC Namemethyl 4-benzyl-2-(2,4-dichlorophenoxy)furo[3,2-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2oc(Oc3ccc(Cl)cc3Cl)cc2n1Cc1ccccc1
InChIInChI=1S/C21H15Cl2NO4/c1-26-21(25)17-10-19-16(24(17)12-13-5-3-2-4-6-13)11-20(28-19)27-18-8-7-14(22)9-15(18)23/h2-11H,12H2,1H3
InChIKeyMRQKEPIRELIHFZ-UHFFFAOYSA-N
XLogP6.17
TPSA53.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.26
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3,4-dichlorophenyl)methyl]-2-methoxyfuro[3,2-b]pyrrole-5-carboxylic acid
CID 18405218
methyl 4-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-2-methylfuro[3,2-b]pyrrole-5-carboxylate
CID 20883217
methyl 1-benzyl-4-hydroxyindole-2-carboxylate
CID 18522126
methyl 1-benzyl-4-(1-benzyl-5,6-dimethoxy-2-methoxycarbonylindol-4-yl)-5,6-dimethoxyindole-2-carboxylate
CID 25140716
methyl 4-[(2,4-dichlorophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
CID 1449795
dimethyl 1-benzyl-5-methylpyrrole-2,4-dicarboxylate
CID 11818528
4-[(4-chlorophenyl)methyl]-2-methylfuro[3,2-b]pyrrole-5-carboxylic acid
CID 122176392
methyl 4-benzyl-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]furo[3,2-b]pyrrole-5-carboxylate
CID 101006937
methyl 1-benzyl-4-(2-hydroxyethoxy)indole-2-carboxylate
CID 18522132
methyl 4-acetyl-1-benzyl-5-methylpyrrole-2-carboxylate
CID 12027879
methyl 4-[2-[benzyl(ethyl)amino]-2-oxoethyl]-2-methylfuro[3,2-b]pyrrole-5-carboxylate
CID 20883449
methyl 4-(2,4-dichlorophenoxy)benzoate
CID 28911715

Frequently Asked Questions

What is the IUPAC name of methyl 4-benzyl-2-(2,4-dichlorophenoxy)furo[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of methyl 4-benzyl-2-(2,4-dichlorophenoxy)furo[3,2-b]pyrrole-5-carboxylate (CID 101128974) is methyl 4-benzyl-2-(2,4-dichlorophenoxy)furo[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for methyl 4-benzyl-2-(2,4-dichlorophenoxy)furo[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for methyl 4-benzyl-2-(2,4-dichlorophenoxy)furo[3,2-b]pyrrole-5-carboxylate is COC(=O)c1cc2oc(Oc3ccc(Cl)cc3Cl)cc2n1Cc1ccccc1.
What is the InChIKey of methyl 4-benzyl-2-(2,4-dichlorophenoxy)furo[3,2-b]pyrrole-5-carboxylate?
The InChIKey is MRQKEPIRELIHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2NO4/c1-26-21(25)17-10-19-16(24(17)12-13-5-3-2-4-6-13)11-20(28-19)27-18-8-7-14(22)9-15(18)23/h2-11H,12H2,1H3.
What are the key properties of methyl 4-benzyl-2-(2,4-dichlorophenoxy)furo[3,2-b]pyrrole-5-carboxylate?
methyl 4-benzyl-2-(2,4-dichlorophenoxy)furo[3,2-b]pyrrole-5-carboxylate has a molecular weight of 416.26 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-benzyl-2-(2,4-dichlorophenoxy)furo[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 101128974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).