dimethyl 5-[[5-(4-bromophenyl)furan-2-carbonyl]amino]benzene-1,3-dicarboxylate

C21H16BrNO6 — CID 1323777

IUPACdimethyl 5-[[5-(4-bromophenyl)furan-2-carbonyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)cc(C(=O)OC)c1
InChIInChI=1S/C21H16BrNO6/c1-27-20(25)13-9-14(21(26)28-2)11-16(10-13)23-19(24)18-8-7-17(29-18)12-3-5-15(22)6-4-12/h3-11H,1-2H3,(H,23,24)
InChIKeyFWQBLHFBEZKBGL-UHFFFAOYSA-N
MW458.26 g/mol
LogP4.53
Rot. Bonds5

About dimethyl 5-[[5-(4-bromophenyl)furan-2-carbonyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[5-(4-bromophenyl)furan-2-carbonyl]amino]benzene-1,3-dicarboxylate (PubChem CID 1323777) has the molecular formula C21H16BrNO6 and a molecular weight of 458.26 g/mol. Its IUPAC name is dimethyl 5-[[5-(4-bromophenyl)furan-2-carbonyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[5-(4-bromophenyl)furan-2-carbonyl]amino]benzene-1,3-dicarboxylate
PubChem CID1323777
Molecular FormulaC21H16BrNO6
Molecular Weight458.26 g/mol
Exact Mass457.02
IUPAC Namedimethyl 5-[[5-(4-bromophenyl)furan-2-carbonyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)cc(C(=O)OC)c1
InChIInChI=1S/C21H16BrNO6/c1-27-20(25)13-9-14(21(26)28-2)11-16(10-13)23-19(24)18-8-7-17(29-18)12-3-5-15(22)6-4-12/h3-11H,1-2H3,(H,23,24)
InChIKeyFWQBLHFBEZKBGL-UHFFFAOYSA-N
XLogP4.53
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.26
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-bromophenyl)-N-(3,4-dimethoxyphenyl)furan-2-carboxamide
CID 2275315
N-(3-aminophenyl)-5-(4-bromophenyl)furan-2-carboxamide
CID 91689981
N-(3-amino-4-fluorophenyl)-5-(4-bromophenyl)furan-2-carboxamide
CID 91689995
4-[[5-(4-bromophenyl)furan-2-carbonyl]amino]-3-methylbenzoic acid
CID 28669670
5-(4-bromophenyl)furan-2-carbohydrazide
CID 4697634
methyl 3-[(5-chlorofuran-2-carbonyl)amino]benzoate
CID 34059859
5-(4-bromophenyl)-N-tert-butylfuran-2-carboxamide
CID 1370910
5-(4-bromophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide
CID 1017506
N-(5-amino-2-methoxyphenyl)-5-(4-bromophenyl)furan-2-carboxamide
CID 91689986
dimethyl 5-(5-acetylfuran-2-yl)benzene-1,3-dicarboxylate
CID 960529
dimethyl 5-(furan-2-carbonylamino)benzene-1,3-dicarboxylate
CID 711226
methyl 4-(4-benzoylpiperazin-1-yl)-3-[[5-(4-bromophenyl)furan-2-carbonyl]amino]benzoate
CID 17092159

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[5-(4-bromophenyl)furan-2-carbonyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[5-(4-bromophenyl)furan-2-carbonyl]amino]benzene-1,3-dicarboxylate (CID 1323777) is dimethyl 5-[[5-(4-bromophenyl)furan-2-carbonyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[5-(4-bromophenyl)furan-2-carbonyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[5-(4-bromophenyl)furan-2-carbonyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[5-(4-bromophenyl)furan-2-carbonyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is FWQBLHFBEZKBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrNO6/c1-27-20(25)13-9-14(21(26)28-2)11-16(10-13)23-19(24)18-8-7-17(29-18)12-3-5-15(22)6-4-12/h3-11H,1-2H3,(H,23,24).
What are the key properties of dimethyl 5-[[5-(4-bromophenyl)furan-2-carbonyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[5-(4-bromophenyl)furan-2-carbonyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 458.26 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[5-(4-bromophenyl)furan-2-carbonyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 1323777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).