2-bromo-N-(4-methylphenyl)-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]benzamide

C25H19BrN2O4 — CID 3728099

IUPAC2-bromo-N-(4-methylphenyl)-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]benzamide
SMILESCc1ccc(N(Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)c2ccccc2Br)cc1
InChIInChI=1S/C25H19BrN2O4/c1-17-6-10-19(11-7-17)27(25(29)22-4-2-3-5-23(22)26)16-21-14-15-24(32-21)18-8-12-20(13-9-18)28(30)31/h2-15H,16H2,1H3
InChIKeyOIPSKQBHJFEFMH-UHFFFAOYSA-N
MW491.34 g/mol
LogP6.77
Rot. Bonds6

About 2-bromo-N-(4-methylphenyl)-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]benzamide

2-bromo-N-(4-methylphenyl)-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]benzamide (PubChem CID 3728099) has the molecular formula C25H19BrN2O4 and a molecular weight of 491.34 g/mol. Its IUPAC name is 2-bromo-N-(4-methylphenyl)-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-(4-methylphenyl)-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]benzamide
PubChem CID3728099
Molecular FormulaC25H19BrN2O4
Molecular Weight491.34 g/mol
Exact Mass490.05
IUPAC Name2-bromo-N-(4-methylphenyl)-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]benzamide
SMILESCc1ccc(N(Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)c2ccccc2Br)cc1
InChIInChI=1S/C25H19BrN2O4/c1-17-6-10-19(11-7-17)27(25(29)22-4-2-3-5-23(22)26)16-21-14-15-24(32-21)18-8-12-20(13-9-18)28(30)31/h2-15H,16H2,1H3
InChIKeyOIPSKQBHJFEFMH-UHFFFAOYSA-N
XLogP6.77
TPSA76.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.34
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-methylphenyl)-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]benzamide?
The IUPAC name of 2-bromo-N-(4-methylphenyl)-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]benzamide (CID 3728099) is 2-bromo-N-(4-methylphenyl)-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]benzamide.
What is the SMILES notation for 2-bromo-N-(4-methylphenyl)-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]benzamide?
The canonical SMILES for 2-bromo-N-(4-methylphenyl)-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]benzamide is Cc1ccc(N(Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)c2ccccc2Br)cc1.
What is the InChIKey of 2-bromo-N-(4-methylphenyl)-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]benzamide?
The InChIKey is OIPSKQBHJFEFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrN2O4/c1-17-6-10-19(11-7-17)27(25(29)22-4-2-3-5-23(22)26)16-21-14-15-24(32-21)18-8-12-20(13-9-18)28(30)31/h2-15H,16H2,1H3.
What are the key properties of 2-bromo-N-(4-methylphenyl)-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]benzamide?
2-bromo-N-(4-methylphenyl)-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]benzamide has a molecular weight of 491.34 g/mol, XLogP of 6.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4-methylphenyl)-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]benzamide is sourced from PubChem (CID 3728099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).