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

C18H20BrNO5 — CID 44817578

IUPACdimethyl 2-(4-bromophenyl)-5-(tert-butylamino)furan-3,4-dicarboxylate
SMILESCOC(=O)c1c(NC(C)(C)C)oc(-c2ccc(Br)cc2)c1C(=O)OC
InChIInChI=1S/C18H20BrNO5/c1-18(2,3)20-15-13(17(22)24-5)12(16(21)23-4)14(25-15)10-6-8-11(19)9-7-10/h6-9,20H,1-5H3
InChIKeyPSWKPHXUPDZYSB-UHFFFAOYSA-N
MW410.26 g/mol
LogP4.49
Rot. Bonds4

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

dimethyl 2-(4-bromophenyl)-5-(tert-butylamino)furan-3,4-dicarboxylate (PubChem CID 44817578) has the molecular formula C18H20BrNO5 and a molecular weight of 410.26 g/mol. Its IUPAC name is dimethyl 2-(4-bromophenyl)-5-(tert-butylamino)furan-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(4-bromophenyl)-5-(tert-butylamino)furan-3,4-dicarboxylate
PubChem CID44817578
Molecular FormulaC18H20BrNO5
Molecular Weight410.26 g/mol
Exact Mass409.05
IUPAC Namedimethyl 2-(4-bromophenyl)-5-(tert-butylamino)furan-3,4-dicarboxylate
SMILESCOC(=O)c1c(NC(C)(C)C)oc(-c2ccc(Br)cc2)c1C(=O)OC
InChIInChI=1S/C18H20BrNO5/c1-18(2,3)20-15-13(17(22)24-5)12(16(21)23-4)14(25-15)10-6-8-11(19)9-7-10/h6-9,20H,1-5H3
InChIKeyPSWKPHXUPDZYSB-UHFFFAOYSA-N
XLogP4.49
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.26
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-bromophenyl)-5-(tert-butylamino)furan-3,4-dicarboxylate?
The IUPAC name of dimethyl 2-(4-bromophenyl)-5-(tert-butylamino)furan-3,4-dicarboxylate (CID 44817578) is dimethyl 2-(4-bromophenyl)-5-(tert-butylamino)furan-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-(4-bromophenyl)-5-(tert-butylamino)furan-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2-(4-bromophenyl)-5-(tert-butylamino)furan-3,4-dicarboxylate is COC(=O)c1c(NC(C)(C)C)oc(-c2ccc(Br)cc2)c1C(=O)OC.
What is the InChIKey of dimethyl 2-(4-bromophenyl)-5-(tert-butylamino)furan-3,4-dicarboxylate?
The InChIKey is PSWKPHXUPDZYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO5/c1-18(2,3)20-15-13(17(22)24-5)12(16(21)23-4)14(25-15)10-6-8-11(19)9-7-10/h6-9,20H,1-5H3.
What are the key properties of dimethyl 2-(4-bromophenyl)-5-(tert-butylamino)furan-3,4-dicarboxylate?
dimethyl 2-(4-bromophenyl)-5-(tert-butylamino)furan-3,4-dicarboxylate has a molecular weight of 410.26 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-bromophenyl)-5-(tert-butylamino)furan-3,4-dicarboxylate is sourced from PubChem (CID 44817578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).