[2-[[5-(4-chlorophenyl)furan-2-yl]methyl-methylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate

C20H18ClN3O6 — CID 24531370

IUPAC[2-[[5-(4-chlorophenyl)furan-2-yl]methyl-methylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
SMILESCN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)COC(=O)c1cc([N+](=O)[O-])cn1C
InChIInChI=1S/C20H18ClN3O6/c1-22-10-15(24(27)28)9-17(22)20(26)29-12-19(25)23(2)11-16-7-8-18(30-16)13-3-5-14(21)6-4-13/h3-10H,11-12H2,1-2H3
InChIKeyRQAKLXILKFCNEH-UHFFFAOYSA-N
MW431.83 g/mol
LogP3.66
Rot. Bonds7

About [2-[[5-(4-chlorophenyl)furan-2-yl]methyl-methylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate

[2-[[5-(4-chlorophenyl)furan-2-yl]methyl-methylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate (PubChem CID 24531370) has the molecular formula C20H18ClN3O6 and a molecular weight of 431.83 g/mol. Its IUPAC name is [2-[[5-(4-chlorophenyl)furan-2-yl]methyl-methylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[[5-(4-chlorophenyl)furan-2-yl]methyl-methylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
PubChem CID24531370
Molecular FormulaC20H18ClN3O6
Molecular Weight431.83 g/mol
Exact Mass431.09
IUPAC Name[2-[[5-(4-chlorophenyl)furan-2-yl]methyl-methylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
SMILESCN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)COC(=O)c1cc([N+](=O)[O-])cn1C
InChIInChI=1S/C20H18ClN3O6/c1-22-10-15(24(27)28)9-17(22)20(26)29-12-19(25)23(2)11-16-7-8-18(30-16)13-3-5-14(21)6-4-13/h3-10H,11-12H2,1-2H3
InChIKeyRQAKLXILKFCNEH-UHFFFAOYSA-N
XLogP3.66
TPSA107.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.83
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[[5-(4-chlorophenyl)furan-2-yl]methyl-methylamino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8550305
[2-[[5-(4-chlorophenyl)furan-2-yl]methyl-methylamino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
CID 16604264
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-(2-formyl-4-methoxyphenoxy)-N-methylacetamide
CID 9199644
[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18103051
[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18103001
ethyl 1-methyl-4-(4-nitrophenyl)pyrrole-2-carboxylate
CID 14643807
[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 24531369
[2-[2-(furan-2-ylmethylcarbamoyl)-N-methylanilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18283226
[2-[[5-(4-chlorophenyl)furan-2-yl]methyl-methylamino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8772515
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylacetamide
CID 31286269
[2-(2-fluoroanilino)-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18102899
1-[5-(4-chlorophenyl)furan-2-yl]-N,N-dimethylmethanamine;hydrochloride
CID 131862742

Frequently Asked Questions

What is the IUPAC name of [2-[[5-(4-chlorophenyl)furan-2-yl]methyl-methylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
The IUPAC name of [2-[[5-(4-chlorophenyl)furan-2-yl]methyl-methylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate (CID 24531370) is [2-[[5-(4-chlorophenyl)furan-2-yl]methyl-methylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate.
What is the SMILES notation for [2-[[5-(4-chlorophenyl)furan-2-yl]methyl-methylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
The canonical SMILES for [2-[[5-(4-chlorophenyl)furan-2-yl]methyl-methylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate is CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)COC(=O)c1cc([N+](=O)[O-])cn1C.
What is the InChIKey of [2-[[5-(4-chlorophenyl)furan-2-yl]methyl-methylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
The InChIKey is RQAKLXILKFCNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O6/c1-22-10-15(24(27)28)9-17(22)20(26)29-12-19(25)23(2)11-16-7-8-18(30-16)13-3-5-14(21)6-4-13/h3-10H,11-12H2,1-2H3.
What are the key properties of [2-[[5-(4-chlorophenyl)furan-2-yl]methyl-methylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
[2-[[5-(4-chlorophenyl)furan-2-yl]methyl-methylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate has a molecular weight of 431.83 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-(4-chlorophenyl)furan-2-yl]methyl-methylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate is sourced from PubChem (CID 24531370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).