dimethyl 2-(cyclohexylamino)-5-(4-nitrophenyl)furan-3,4-dicarboxylate

C20H22N2O7 — CID 11516935

IUPACdimethyl 2-(cyclohexylamino)-5-(4-nitrophenyl)furan-3,4-dicarboxylate
SMILESCOC(=O)c1c(NC2CCCCC2)oc(-c2ccc([N+](=O)[O-])cc2)c1C(=O)OC
InChIInChI=1S/C20H22N2O7/c1-27-19(23)15-16(20(24)28-2)18(21-13-6-4-3-5-7-13)29-17(15)12-8-10-14(11-9-12)22(25)26/h8-11,13,21H,3-7H2,1-2H3
InChIKeyMQEINPQNLUUYQM-UHFFFAOYSA-N
MW402.40 g/mol
LogP4.17
Rot. Bonds6

About dimethyl 2-(cyclohexylamino)-5-(4-nitrophenyl)furan-3,4-dicarboxylate

dimethyl 2-(cyclohexylamino)-5-(4-nitrophenyl)furan-3,4-dicarboxylate (PubChem CID 11516935) has the molecular formula C20H22N2O7 and a molecular weight of 402.40 g/mol. Its IUPAC name is dimethyl 2-(cyclohexylamino)-5-(4-nitrophenyl)furan-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(cyclohexylamino)-5-(4-nitrophenyl)furan-3,4-dicarboxylate
PubChem CID11516935
Molecular FormulaC20H22N2O7
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC Namedimethyl 2-(cyclohexylamino)-5-(4-nitrophenyl)furan-3,4-dicarboxylate
SMILESCOC(=O)c1c(NC2CCCCC2)oc(-c2ccc([N+](=O)[O-])cc2)c1C(=O)OC
InChIInChI=1S/C20H22N2O7/c1-27-19(23)15-16(20(24)28-2)18(21-13-6-4-3-5-7-13)29-17(15)12-8-10-14(11-9-12)22(25)26/h8-11,13,21H,3-7H2,1-2H3
InChIKeyMQEINPQNLUUYQM-UHFFFAOYSA-N
XLogP4.17
TPSA120.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl 2-(cyclohexylamino)-5-(4-nitrophenyl)furan-3,4-dicarboxylate 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

3-[(5-Tert-butyl-2-methylfuran-3-carbonyl)amino]-3-(3-nitrophenyl)propanoic acid
CID 118727453
Methyl 4-{5-[(4-fluorophenyl)methyl]-2-methyl-4-oxo-4H,5H-furo[3,2-C]pyridine-3-amido}benzoate
CID 71838287
Dimethyl 2-(cyclohexylamino)-5-(4-fluorophenyl)furan-3,4-dicarboxylate
CID 12995889
Dimethyl 2-(cyclohexylamino)-5-[4-(trifluoromethyl)phenyl]furan-3,4-dicarboxylate
CID 102155952
2-methyl-N-(4-methylphenyl)-5-(3-nitrophenyl)furan-3-carboxamide
CID 7464409
2-((2-methoxyethyl)amino)-6-methyl-3-(2-nitrophenyl)-4H-furo[3,2-c]chromen-4-one
CID 16462528
2-((2-methoxyethyl)amino)-6-methyl-3-(4-nitrophenyl)-4H-furo[3,2-c]chromen-4-one
CID 16462530
2-((2-methoxyethyl)amino)-8-methyl-3-(3-nitrophenyl)-4H-furo[3,2-c]chromen-4-one
CID 16462531
2-(Cyclohexylamino)-3-(4-nitrophenyl)-4h-furo[3,2-c]chromen-4-one
CID 11200525
2-(t-Butylamino)-6-methyl-3-(4-nitrophenyl)-4h-furo[3,2-c]pyran-4-one
CID 11325323
2-(Cyclohexylamino)-6,6-dimethyl-3-(4-nitrophenyl)-6,7-dihydro-1-benzofuran-4(5h)-one
CID 11326533
2-(Cyclohexylamino)-6-methyl-3-(4-nitrophenyl)-4h-furo[3,2-c]pyran-4-one
CID 12024771

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(cyclohexylamino)-5-(4-nitrophenyl)furan-3,4-dicarboxylate?
The IUPAC name of dimethyl 2-(cyclohexylamino)-5-(4-nitrophenyl)furan-3,4-dicarboxylate (CID 11516935) is dimethyl 2-(cyclohexylamino)-5-(4-nitrophenyl)furan-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-(cyclohexylamino)-5-(4-nitrophenyl)furan-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2-(cyclohexylamino)-5-(4-nitrophenyl)furan-3,4-dicarboxylate is COC(=O)c1c(NC2CCCCC2)oc(-c2ccc([N+](=O)[O-])cc2)c1C(=O)OC.
What is the InChIKey of dimethyl 2-(cyclohexylamino)-5-(4-nitrophenyl)furan-3,4-dicarboxylate?
The InChIKey is MQEINPQNLUUYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7/c1-27-19(23)15-16(20(24)28-2)18(21-13-6-4-3-5-7-13)29-17(15)12-8-10-14(11-9-12)22(25)26/h8-11,13,21H,3-7H2,1-2H3.
What are the key properties of dimethyl 2-(cyclohexylamino)-5-(4-nitrophenyl)furan-3,4-dicarboxylate?
dimethyl 2-(cyclohexylamino)-5-(4-nitrophenyl)furan-3,4-dicarboxylate has a molecular weight of 402.40 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(cyclohexylamino)-5-(4-nitrophenyl)furan-3,4-dicarboxylate is sourced from PubChem (CID 11516935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).