methyl 4-[[5-[(2,6-dibromo-4-nitrophenyl)carbamoyl]furan-2-yl]methoxy]benzoate

C20H14Br2N2O7 — CID 19448964

IUPACmethyl 4-[[5-[(2,6-dibromo-4-nitrophenyl)carbamoyl]furan-2-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2ccc(C(=O)Nc3c(Br)cc([N+](=O)[O-])cc3Br)o2)cc1
InChIInChI=1S/C20H14Br2N2O7/c1-29-20(26)11-2-4-13(5-3-11)30-10-14-6-7-17(31-14)19(25)23-18-15(21)8-12(24(27)28)9-16(18)22/h2-9H,10H2,1H3,(H,23,25)
InChIKeyWEEZVEUYLHMGGU-UHFFFAOYSA-N
MW554.15 g/mol
LogP5.33
Rot. Bonds7

About methyl 4-[[5-[(2,6-dibromo-4-nitrophenyl)carbamoyl]furan-2-yl]methoxy]benzoate

methyl 4-[[5-[(2,6-dibromo-4-nitrophenyl)carbamoyl]furan-2-yl]methoxy]benzoate (PubChem CID 19448964) has the molecular formula C20H14Br2N2O7 and a molecular weight of 554.15 g/mol. Its IUPAC name is methyl 4-[[5-[(2,6-dibromo-4-nitrophenyl)carbamoyl]furan-2-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[(2,6-dibromo-4-nitrophenyl)carbamoyl]furan-2-yl]methoxy]benzoate
PubChem CID19448964
Molecular FormulaC20H14Br2N2O7
Molecular Weight554.15 g/mol
Exact Mass551.92
IUPAC Namemethyl 4-[[5-[(2,6-dibromo-4-nitrophenyl)carbamoyl]furan-2-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2ccc(C(=O)Nc3c(Br)cc([N+](=O)[O-])cc3Br)o2)cc1
InChIInChI=1S/C20H14Br2N2O7/c1-29-20(26)11-2-4-13(5-3-11)30-10-14-6-7-17(31-14)19(25)23-18-15(21)8-12(24(27)28)9-16(18)22/h2-9H,10H2,1H3,(H,23,25)
InChIKeyWEEZVEUYLHMGGU-UHFFFAOYSA-N
XLogP5.33
TPSA120.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.15
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(4-butan-2-ylphenoxy)methyl]-N-(2,6-dibromo-4-nitrophenyl)furan-2-carboxamide
CID 19450446
methyl 4-[[5-[[3-(4-chlorophenoxy)-5-nitrophenyl]carbamoyl]furan-2-yl]methoxy]benzoate
CID 19449047
5-[(2-chlorophenoxy)methyl]-N-(2,6-dibromo-4-nitrophenyl)furan-2-carboxamide
CID 19457031
5-[(4-ethylphenoxy)methyl]-N-(3-methoxy-5-nitrophenyl)furan-2-carboxamide
CID 19446630
methyl 4-[(4-nitrophenyl)methoxy]benzoate
CID 802052
methyl 1-methyl-4-[[5-[(4-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylate
CID 19342126
methyl 4-[[5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]furan-2-yl]methoxy]benzoate
CID 19449044
dimethyl 5-[[5-[(4-ethylphenoxy)methyl]furan-2-carbonyl]amino]benzene-1,3-dicarboxylate
CID 19415870
N-(2-hydroxy-5-nitrophenyl)-5-[(4-methoxyphenoxy)methyl]furan-2-carboxamide
CID 19451270
methyl 4-[[5-[(5-chloro-2-hydroxyphenyl)carbamoyl]furan-2-yl]methoxy]benzoate
CID 19448963
N-(4-bromo-2-fluorophenyl)-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19465375
methyl 4-[[5-[[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate
CID 19394653

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[(2,6-dibromo-4-nitrophenyl)carbamoyl]furan-2-yl]methoxy]benzoate?
The IUPAC name of methyl 4-[[5-[(2,6-dibromo-4-nitrophenyl)carbamoyl]furan-2-yl]methoxy]benzoate (CID 19448964) is methyl 4-[[5-[(2,6-dibromo-4-nitrophenyl)carbamoyl]furan-2-yl]methoxy]benzoate.
What is the SMILES notation for methyl 4-[[5-[(2,6-dibromo-4-nitrophenyl)carbamoyl]furan-2-yl]methoxy]benzoate?
The canonical SMILES for methyl 4-[[5-[(2,6-dibromo-4-nitrophenyl)carbamoyl]furan-2-yl]methoxy]benzoate is COC(=O)c1ccc(OCc2ccc(C(=O)Nc3c(Br)cc([N+](=O)[O-])cc3Br)o2)cc1.
What is the InChIKey of methyl 4-[[5-[(2,6-dibromo-4-nitrophenyl)carbamoyl]furan-2-yl]methoxy]benzoate?
The InChIKey is WEEZVEUYLHMGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Br2N2O7/c1-29-20(26)11-2-4-13(5-3-11)30-10-14-6-7-17(31-14)19(25)23-18-15(21)8-12(24(27)28)9-16(18)22/h2-9H,10H2,1H3,(H,23,25).
What are the key properties of methyl 4-[[5-[(2,6-dibromo-4-nitrophenyl)carbamoyl]furan-2-yl]methoxy]benzoate?
methyl 4-[[5-[(2,6-dibromo-4-nitrophenyl)carbamoyl]furan-2-yl]methoxy]benzoate has a molecular weight of 554.15 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[(2,6-dibromo-4-nitrophenyl)carbamoyl]furan-2-yl]methoxy]benzoate is sourced from PubChem (CID 19448964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).