5-[(2,4-difluorophenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide

C25H18F2N2O7 — CID 19453214

IUPAC5-[(2,4-difluorophenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide
SMILESCOc1ccc(Oc2cc(NC(=O)c3ccc(COc4ccc(F)cc4F)o3)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H18F2N2O7/c1-33-18-3-5-19(6-4-18)35-21-12-16(11-17(13-21)29(31)32)28-25(30)24-9-7-20(36-24)14-34-23-8-2-15(26)10-22(23)27/h2-13H,14H2,1H3,(H,28,30)
InChIKeyYYJIULGTTJSDDC-UHFFFAOYSA-N
MW496.42 g/mol
LogP6.10
Rot. Bonds9

About 5-[(2,4-difluorophenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide

5-[(2,4-difluorophenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide (PubChem CID 19453214) has the molecular formula C25H18F2N2O7 and a molecular weight of 496.42 g/mol. Its IUPAC name is 5-[(2,4-difluorophenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(2,4-difluorophenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide
PubChem CID19453214
Molecular FormulaC25H18F2N2O7
Molecular Weight496.42 g/mol
Exact Mass496.11
IUPAC Name5-[(2,4-difluorophenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide
SMILESCOc1ccc(Oc2cc(NC(=O)c3ccc(COc4ccc(F)cc4F)o3)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H18F2N2O7/c1-33-18-3-5-19(6-4-18)35-21-12-16(11-17(13-21)29(31)32)28-25(30)24-9-7-20(36-24)14-34-23-8-2-15(26)10-22(23)27/h2-13H,14H2,1H3,(H,28,30)
InChIKeyYYJIULGTTJSDDC-UHFFFAOYSA-N
XLogP6.10
TPSA113.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.42
LogP ≤ 56.10
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-[(2-methoxyphenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19467582
5-[(4-tert-butylphenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19452444
5-[(3-chlorophenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19446179
5-[(2,4-difluorophenoxy)methyl]-N-(4-methyl-3,5-dinitrophenyl)furan-2-carboxamide
CID 19453273
5-[(4-ethylphenoxy)methyl]-N-(3-methoxy-5-nitrophenyl)furan-2-carboxamide
CID 19446630
5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19453050
N-(3-methoxy-5-nitrophenyl)-5-(naphthalen-1-yloxymethyl)furan-2-carboxamide
CID 19412890
N-(3-methoxy-5-nitrophenyl)-5-[(2-methylphenoxy)methyl]furan-2-carboxamide
CID 19455035
methyl 4-[[5-[[3-(4-chlorophenoxy)-5-nitrophenyl]carbamoyl]furan-2-yl]methoxy]benzoate
CID 19449047
N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide
CID 19446657
N-[3-(4-chlorophenoxy)-5-nitrophenyl]-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19448138
5-[(2-chlorophenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19458705

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-difluorophenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide?
The IUPAC name of 5-[(2,4-difluorophenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide (CID 19453214) is 5-[(2,4-difluorophenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide.
What is the SMILES notation for 5-[(2,4-difluorophenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide?
The canonical SMILES for 5-[(2,4-difluorophenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide is COc1ccc(Oc2cc(NC(=O)c3ccc(COc4ccc(F)cc4F)o3)cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 5-[(2,4-difluorophenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide?
The InChIKey is YYJIULGTTJSDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N2O7/c1-33-18-3-5-19(6-4-18)35-21-12-16(11-17(13-21)29(31)32)28-25(30)24-9-7-20(36-24)14-34-23-8-2-15(26)10-22(23)27/h2-13H,14H2,1H3,(H,28,30).
What are the key properties of 5-[(2,4-difluorophenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide?
5-[(2,4-difluorophenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide has a molecular weight of 496.42 g/mol, XLogP of 6.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-difluorophenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide is sourced from PubChem (CID 19453214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).