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

C21H25NO5 — CID 135003326

IUPACdimethyl 2-(cyclohexylamino)-5-(4-methylphenyl)furan-3,4-dicarboxylate
SMILESCOC(=O)c1c(NC2CCCCC2)oc(-c2ccc(C)cc2)c1C(=O)OC
InChIInChI=1S/C21H25NO5/c1-13-9-11-14(12-10-13)18-16(20(23)25-2)17(21(24)26-3)19(27-18)22-15-7-5-4-6-8-15/h9-12,15,22H,4-8H2,1-3H3
InChIKeyPPRHUERRLBFYPE-UHFFFAOYSA-N
MW371.43 g/mol
LogP4.57
Rot. Bonds5

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

dimethyl 2-(cyclohexylamino)-5-(4-methylphenyl)furan-3,4-dicarboxylate (PubChem CID 135003326) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is dimethyl 2-(cyclohexylamino)-5-(4-methylphenyl)furan-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(cyclohexylamino)-5-(4-methylphenyl)furan-3,4-dicarboxylate
PubChem CID135003326
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Namedimethyl 2-(cyclohexylamino)-5-(4-methylphenyl)furan-3,4-dicarboxylate
SMILESCOC(=O)c1c(NC2CCCCC2)oc(-c2ccc(C)cc2)c1C(=O)OC
InChIInChI=1S/C21H25NO5/c1-13-9-11-14(12-10-13)18-16(20(23)25-2)17(21(24)26-3)19(27-18)22-15-7-5-4-6-8-15/h9-12,15,22H,4-8H2,1-3H3
InChIKeyPPRHUERRLBFYPE-UHFFFAOYSA-N
XLogP4.57
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(cyclohexylamino)-5-(4-methylphenyl)furan-3,4-dicarboxylate?
The IUPAC name of dimethyl 2-(cyclohexylamino)-5-(4-methylphenyl)furan-3,4-dicarboxylate (CID 135003326) is dimethyl 2-(cyclohexylamino)-5-(4-methylphenyl)furan-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-(cyclohexylamino)-5-(4-methylphenyl)furan-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2-(cyclohexylamino)-5-(4-methylphenyl)furan-3,4-dicarboxylate is COC(=O)c1c(NC2CCCCC2)oc(-c2ccc(C)cc2)c1C(=O)OC.
What is the InChIKey of dimethyl 2-(cyclohexylamino)-5-(4-methylphenyl)furan-3,4-dicarboxylate?
The InChIKey is PPRHUERRLBFYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-13-9-11-14(12-10-13)18-16(20(23)25-2)17(21(24)26-3)19(27-18)22-15-7-5-4-6-8-15/h9-12,15,22H,4-8H2,1-3H3.
What are the key properties of dimethyl 2-(cyclohexylamino)-5-(4-methylphenyl)furan-3,4-dicarboxylate?
dimethyl 2-(cyclohexylamino)-5-(4-methylphenyl)furan-3,4-dicarboxylate has a molecular weight of 371.43 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(cyclohexylamino)-5-(4-methylphenyl)furan-3,4-dicarboxylate is sourced from PubChem (CID 135003326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).