methyl 4-[[5-[[3-(4-chlorophenoxy)-5-nitrophenyl]carbamoyl]furan-2-yl]methoxy]benzoate

C26H19ClN2O8 — CID 19449047

IUPACmethyl 4-[[5-[[3-(4-chlorophenoxy)-5-nitrophenyl]carbamoyl]furan-2-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2ccc(C(=O)Nc3cc(Oc4ccc(Cl)cc4)cc([N+](=O)[O-])c3)o2)cc1
InChIInChI=1S/C26H19ClN2O8/c1-34-26(31)16-2-6-20(7-3-16)35-15-22-10-11-24(37-22)25(30)28-18-12-19(29(32)33)14-23(13-18)36-21-8-4-17(27)5-9-21/h2-14H,15H2,1H3,(H,28,30)
InChIKeyIEZLKDOKGFMZKZ-UHFFFAOYSA-N
MW522.90 g/mol
LogP6.25
Rot. Bonds9

About methyl 4-[[5-[[3-(4-chlorophenoxy)-5-nitrophenyl]carbamoyl]furan-2-yl]methoxy]benzoate

methyl 4-[[5-[[3-(4-chlorophenoxy)-5-nitrophenyl]carbamoyl]furan-2-yl]methoxy]benzoate (PubChem CID 19449047) has the molecular formula C26H19ClN2O8 and a molecular weight of 522.90 g/mol. Its IUPAC name is methyl 4-[[5-[[3-(4-chlorophenoxy)-5-nitrophenyl]carbamoyl]furan-2-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[[3-(4-chlorophenoxy)-5-nitrophenyl]carbamoyl]furan-2-yl]methoxy]benzoate
PubChem CID19449047
Molecular FormulaC26H19ClN2O8
Molecular Weight522.90 g/mol
Exact Mass522.08
IUPAC Namemethyl 4-[[5-[[3-(4-chlorophenoxy)-5-nitrophenyl]carbamoyl]furan-2-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2ccc(C(=O)Nc3cc(Oc4ccc(Cl)cc4)cc([N+](=O)[O-])c3)o2)cc1
InChIInChI=1S/C26H19ClN2O8/c1-34-26(31)16-2-6-20(7-3-16)35-15-22-10-11-24(37-22)25(30)28-18-12-19(29(32)33)14-23(13-18)36-21-8-4-17(27)5-9-21/h2-14H,15H2,1H3,(H,28,30)
InChIKeyIEZLKDOKGFMZKZ-UHFFFAOYSA-N
XLogP6.25
TPSA130.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.90
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-[3-(4-chlorophenoxy)-5-nitrophenyl]-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19448138
N-[3-(4-chlorophenoxy)-5-nitrophenyl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide
CID 19455492
5-[(3-chlorophenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19446179
5-[(3-chlorophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19446177
5-[(4-tert-butylphenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19452444
5-[(4-acetylphenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19455278
N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide
CID 19446657
5-[(4-ethylphenoxy)methyl]-N-(3-methoxy-5-nitrophenyl)furan-2-carboxamide
CID 19446630
5-[(4-ethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19446659
methyl 4-[[5-[(2,6-dibromo-4-nitrophenyl)carbamoyl]furan-2-yl]methoxy]benzoate
CID 19448964
5-[(2-methoxyphenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19467582
N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-[(4-iodophenoxy)methyl]furan-2-carboxamide
CID 19440040

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[[3-(4-chlorophenoxy)-5-nitrophenyl]carbamoyl]furan-2-yl]methoxy]benzoate?
The IUPAC name of methyl 4-[[5-[[3-(4-chlorophenoxy)-5-nitrophenyl]carbamoyl]furan-2-yl]methoxy]benzoate (CID 19449047) is methyl 4-[[5-[[3-(4-chlorophenoxy)-5-nitrophenyl]carbamoyl]furan-2-yl]methoxy]benzoate.
What is the SMILES notation for methyl 4-[[5-[[3-(4-chlorophenoxy)-5-nitrophenyl]carbamoyl]furan-2-yl]methoxy]benzoate?
The canonical SMILES for methyl 4-[[5-[[3-(4-chlorophenoxy)-5-nitrophenyl]carbamoyl]furan-2-yl]methoxy]benzoate is COC(=O)c1ccc(OCc2ccc(C(=O)Nc3cc(Oc4ccc(Cl)cc4)cc([N+](=O)[O-])c3)o2)cc1.
What is the InChIKey of methyl 4-[[5-[[3-(4-chlorophenoxy)-5-nitrophenyl]carbamoyl]furan-2-yl]methoxy]benzoate?
The InChIKey is IEZLKDOKGFMZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN2O8/c1-34-26(31)16-2-6-20(7-3-16)35-15-22-10-11-24(37-22)25(30)28-18-12-19(29(32)33)14-23(13-18)36-21-8-4-17(27)5-9-21/h2-14H,15H2,1H3,(H,28,30).
What are the key properties of methyl 4-[[5-[[3-(4-chlorophenoxy)-5-nitrophenyl]carbamoyl]furan-2-yl]methoxy]benzoate?
methyl 4-[[5-[[3-(4-chlorophenoxy)-5-nitrophenyl]carbamoyl]furan-2-yl]methoxy]benzoate has a molecular weight of 522.90 g/mol, XLogP of 6.25, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[[3-(4-chlorophenoxy)-5-nitrophenyl]carbamoyl]furan-2-yl]methoxy]benzoate is sourced from PubChem (CID 19449047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).