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

C22H25NO7 — CID 102155953

IUPACdimethyl 2-(cyclohexylamino)-5-(4-methoxycarbonylphenyl)furan-3,4-dicarboxylate
SMILESCOC(=O)c1ccc(-c2oc(NC3CCCCC3)c(C(=O)OC)c2C(=O)OC)cc1
InChIInChI=1S/C22H25NO7/c1-27-20(24)14-11-9-13(10-12-14)18-16(21(25)28-2)17(22(26)29-3)19(30-18)23-15-7-5-4-6-8-15/h9-12,15,23H,4-8H2,1-3H3
InChIKeyMUEZSSGJEPHVEQ-UHFFFAOYSA-N
MW415.44 g/mol
LogP4.05
Rot. Bonds6

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

dimethyl 2-(cyclohexylamino)-5-(4-methoxycarbonylphenyl)furan-3,4-dicarboxylate (PubChem CID 102155953) has the molecular formula C22H25NO7 and a molecular weight of 415.44 g/mol. Its IUPAC name is dimethyl 2-(cyclohexylamino)-5-(4-methoxycarbonylphenyl)furan-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(cyclohexylamino)-5-(4-methoxycarbonylphenyl)furan-3,4-dicarboxylate
PubChem CID102155953
Molecular FormulaC22H25NO7
Molecular Weight415.44 g/mol
Exact Mass415.16
IUPAC Namedimethyl 2-(cyclohexylamino)-5-(4-methoxycarbonylphenyl)furan-3,4-dicarboxylate
SMILESCOC(=O)c1ccc(-c2oc(NC3CCCCC3)c(C(=O)OC)c2C(=O)OC)cc1
InChIInChI=1S/C22H25NO7/c1-27-20(24)14-11-9-13(10-12-14)18-16(21(25)28-2)17(22(26)29-3)19(30-18)23-15-7-5-4-6-8-15/h9-12,15,23H,4-8H2,1-3H3
InChIKeyMUEZSSGJEPHVEQ-UHFFFAOYSA-N
XLogP4.05
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(cyclohexylamino)-5-(4-methoxycarbonylphenyl)furan-3,4-dicarboxylate?
The IUPAC name of dimethyl 2-(cyclohexylamino)-5-(4-methoxycarbonylphenyl)furan-3,4-dicarboxylate (CID 102155953) is dimethyl 2-(cyclohexylamino)-5-(4-methoxycarbonylphenyl)furan-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-(cyclohexylamino)-5-(4-methoxycarbonylphenyl)furan-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2-(cyclohexylamino)-5-(4-methoxycarbonylphenyl)furan-3,4-dicarboxylate is COC(=O)c1ccc(-c2oc(NC3CCCCC3)c(C(=O)OC)c2C(=O)OC)cc1.
What is the InChIKey of dimethyl 2-(cyclohexylamino)-5-(4-methoxycarbonylphenyl)furan-3,4-dicarboxylate?
The InChIKey is MUEZSSGJEPHVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO7/c1-27-20(24)14-11-9-13(10-12-14)18-16(21(25)28-2)17(22(26)29-3)19(30-18)23-15-7-5-4-6-8-15/h9-12,15,23H,4-8H2,1-3H3.
What are the key properties of dimethyl 2-(cyclohexylamino)-5-(4-methoxycarbonylphenyl)furan-3,4-dicarboxylate?
dimethyl 2-(cyclohexylamino)-5-(4-methoxycarbonylphenyl)furan-3,4-dicarboxylate has a molecular weight of 415.44 g/mol, XLogP of 4.05, 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-methoxycarbonylphenyl)furan-3,4-dicarboxylate is sourced from PubChem (CID 102155953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).