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

C20H22BrNO5 — CID 12995890

IUPACdimethyl 2-(3-bromophenyl)-5-(cyclohexylamino)furan-3,4-dicarboxylate
SMILESCOC(=O)c1c(NC2CCCCC2)oc(-c2cccc(Br)c2)c1C(=O)OC
InChIInChI=1S/C20H22BrNO5/c1-25-19(23)15-16(20(24)26-2)18(22-14-9-4-3-5-10-14)27-17(15)12-7-6-8-13(21)11-12/h6-8,11,14,22H,3-5,9-10H2,1-2H3
InChIKeyOHYTUIMFKGLRPO-UHFFFAOYSA-N
MW436.30 g/mol
LogP5.03
Rot. Bonds5

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

dimethyl 2-(3-bromophenyl)-5-(cyclohexylamino)furan-3,4-dicarboxylate (PubChem CID 12995890) has the molecular formula C20H22BrNO5 and a molecular weight of 436.30 g/mol. Its IUPAC name is dimethyl 2-(3-bromophenyl)-5-(cyclohexylamino)furan-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(3-bromophenyl)-5-(cyclohexylamino)furan-3,4-dicarboxylate
PubChem CID12995890
Molecular FormulaC20H22BrNO5
Molecular Weight436.30 g/mol
Exact Mass435.07
IUPAC Namedimethyl 2-(3-bromophenyl)-5-(cyclohexylamino)furan-3,4-dicarboxylate
SMILESCOC(=O)c1c(NC2CCCCC2)oc(-c2cccc(Br)c2)c1C(=O)OC
InChIInChI=1S/C20H22BrNO5/c1-25-19(23)15-16(20(24)26-2)18(22-14-9-4-3-5-10-14)27-17(15)12-7-6-8-13(21)11-12/h6-8,11,14,22H,3-5,9-10H2,1-2H3
InChIKeyOHYTUIMFKGLRPO-UHFFFAOYSA-N
XLogP5.03
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.30
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
N-[3-(3-bromo-4-fluorobenzoyl)-5-ethoxyfuran-2-yl]-N-butylacetamide
CID 176428468
Dimethyl 2-(4-chlorophenyl)-5-(cyclohexylamino)furan-3,4-dicarboxylate
CID 15506557
Ethyl 5-(4-bromophenyl)-2-[oxolan-3-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]furan-3-carboxylate
CID 69504833
[5-Bromo-2-(butylamino)-1-benzofuran-3-yl]-(4-fluorophenyl)methanone
CID 130281444
Ethyl 5-(4-bromophenyl)-2-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]furan-3-carboxylate
CID 143598287
Dimethyl 2-(cyclohexylamino)-5-(3-nitrophenyl)furan-3,4-dicarboxylate
CID 11463778
Methyl 2-(4-bromophenyl)-5-[tert-butyl-[2-(tert-butylamino)ethyl]amino]-4-phenylfuran-3-carboxylate
CID 11489401
Dimethyl 2-(2-chlorophenyl)-5-(cyclohexylamino)furan-3,4-dicarboxylate
CID 11773733
2-(Cyclohexylamino)-6-methyl-3-phenylfuro[3,2-c]pyran-4-one
CID 12024772
2-(Cyclohexylamino)-3-(4-methoxyphenyl)-6-methylfuro[3,2-c]pyran-4-one
CID 12024773

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3-bromophenyl)-5-(cyclohexylamino)furan-3,4-dicarboxylate?
The IUPAC name of dimethyl 2-(3-bromophenyl)-5-(cyclohexylamino)furan-3,4-dicarboxylate (CID 12995890) is dimethyl 2-(3-bromophenyl)-5-(cyclohexylamino)furan-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-(3-bromophenyl)-5-(cyclohexylamino)furan-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2-(3-bromophenyl)-5-(cyclohexylamino)furan-3,4-dicarboxylate is COC(=O)c1c(NC2CCCCC2)oc(-c2cccc(Br)c2)c1C(=O)OC.
What is the InChIKey of dimethyl 2-(3-bromophenyl)-5-(cyclohexylamino)furan-3,4-dicarboxylate?
The InChIKey is OHYTUIMFKGLRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO5/c1-25-19(23)15-16(20(24)26-2)18(22-14-9-4-3-5-10-14)27-17(15)12-7-6-8-13(21)11-12/h6-8,11,14,22H,3-5,9-10H2,1-2H3.
What are the key properties of dimethyl 2-(3-bromophenyl)-5-(cyclohexylamino)furan-3,4-dicarboxylate?
dimethyl 2-(3-bromophenyl)-5-(cyclohexylamino)furan-3,4-dicarboxylate has a molecular weight of 436.30 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-bromophenyl)-5-(cyclohexylamino)furan-3,4-dicarboxylate is sourced from PubChem (CID 12995890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).