5-[(2-bromophenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide

C25H19BrN2O6 — CID 19450327

IUPAC5-[(2-bromophenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
SMILESCc1ccccc1Oc1cc(NC(=O)c2ccc(COc3ccccc3Br)o2)cc([N+](=O)[O-])c1
InChIInChI=1S/C25H19BrN2O6/c1-16-6-2-4-8-22(16)34-20-13-17(12-18(14-20)28(30)31)27-25(29)24-11-10-19(33-24)15-32-23-9-5-3-7-21(23)26/h2-14H,15H2,1H3,(H,27,29)
InChIKeyROSPYABHJBVANU-UHFFFAOYSA-N
MW523.34 g/mol
LogP6.88
Rot. Bonds8

About 5-[(2-bromophenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide

5-[(2-bromophenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide (PubChem CID 19450327) has the molecular formula C25H19BrN2O6 and a molecular weight of 523.34 g/mol. Its IUPAC name is 5-[(2-bromophenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(2-bromophenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
PubChem CID19450327
Molecular FormulaC25H19BrN2O6
Molecular Weight523.34 g/mol
Exact Mass522.04
IUPAC Name5-[(2-bromophenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
SMILESCc1ccccc1Oc1cc(NC(=O)c2ccc(COc3ccccc3Br)o2)cc([N+](=O)[O-])c1
InChIInChI=1S/C25H19BrN2O6/c1-16-6-2-4-8-22(16)34-20-13-17(12-18(14-20)28(30)31)27-25(29)24-11-10-19(33-24)15-32-23-9-5-3-7-21(23)26/h2-14H,15H2,1H3,(H,27,29)
InChIKeyROSPYABHJBVANU-UHFFFAOYSA-N
XLogP6.88
TPSA103.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.34
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxy-5-nitrophenyl)-5-[(2-methylphenoxy)methyl]furan-2-carboxamide
CID 19455035
5-[(2-methylphenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]furan-2-carboxamide
CID 19455063
5-[(2,6-dimethylphenoxy)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19446937
5-[(2-chlorophenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19458705
5-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19463522
5-[(2-methoxyphenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19467582
N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-5-[(3-chlorophenoxy)methyl]furan-2-carboxamide
CID 19446251
5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19453050
N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19461714
5-[(2,6-dimethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19446875
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide
CID 19415571
N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-5-[(3,4-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19451014

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromophenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide?
The IUPAC name of 5-[(2-bromophenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide (CID 19450327) is 5-[(2-bromophenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide.
What is the SMILES notation for 5-[(2-bromophenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide?
The canonical SMILES for 5-[(2-bromophenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide is Cc1ccccc1Oc1cc(NC(=O)c2ccc(COc3ccccc3Br)o2)cc([N+](=O)[O-])c1.
What is the InChIKey of 5-[(2-bromophenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide?
The InChIKey is ROSPYABHJBVANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrN2O6/c1-16-6-2-4-8-22(16)34-20-13-17(12-18(14-20)28(30)31)27-25(29)24-11-10-19(33-24)15-32-23-9-5-3-7-21(23)26/h2-14H,15H2,1H3,(H,27,29).
What are the key properties of 5-[(2-bromophenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide?
5-[(2-bromophenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide has a molecular weight of 523.34 g/mol, XLogP of 6.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromophenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide is sourced from PubChem (CID 19450327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).