1-[5-(2,4-dimethyl-5-nitrophenyl)furan-2-yl]-N-[2-(furan-2-yl)imidazo[1,2-a]pyridin-3-yl]methanimine

C24H18N4O4 — CID 1040466

IUPAC1-[5-(2,4-dimethyl-5-nitrophenyl)furan-2-yl]-N-[2-(furan-2-yl)imidazo[1,2-a]pyridin-3-yl]methanimine
SMILESCc1cc(C)c([N+](=O)[O-])cc1-c1ccc(C=Nc2c(-c3ccco3)nc3ccccn23)o1
InChIInChI=1S/C24H18N4O4/c1-15-12-16(2)19(28(29)30)13-18(15)20-9-8-17(32-20)14-25-24-23(21-6-5-11-31-21)26-22-7-3-4-10-27(22)24/h3-14H,1-2H3
InChIKeyIOULCBCYJNRBJR-UHFFFAOYSA-N
MW426.43 g/mol
LogP6.13
Rot. Bonds5

About 1-[5-(2,4-dimethyl-5-nitrophenyl)furan-2-yl]-N-[2-(furan-2-yl)imidazo[1,2-a]pyridin-3-yl]methanimine

1-[5-(2,4-dimethyl-5-nitrophenyl)furan-2-yl]-N-[2-(furan-2-yl)imidazo[1,2-a]pyridin-3-yl]methanimine (PubChem CID 1040466) has the molecular formula C24H18N4O4 and a molecular weight of 426.43 g/mol. Its IUPAC name is 1-[5-(2,4-dimethyl-5-nitrophenyl)furan-2-yl]-N-[2-(furan-2-yl)imidazo[1,2-a]pyridin-3-yl]methanimine.

Molecular Properties

Compound Name1-[5-(2,4-dimethyl-5-nitrophenyl)furan-2-yl]-N-[2-(furan-2-yl)imidazo[1,2-a]pyridin-3-yl]methanimine
PubChem CID1040466
Molecular FormulaC24H18N4O4
Molecular Weight426.43 g/mol
Exact Mass426.13
IUPAC Name1-[5-(2,4-dimethyl-5-nitrophenyl)furan-2-yl]-N-[2-(furan-2-yl)imidazo[1,2-a]pyridin-3-yl]methanimine
SMILESCc1cc(C)c([N+](=O)[O-])cc1-c1ccc(C=Nc2c(-c3ccco3)nc3ccccn23)o1
InChIInChI=1S/C24H18N4O4/c1-15-12-16(2)19(28(29)30)13-18(15)20-9-8-17(32-20)14-25-24-23(21-6-5-11-31-21)26-22-7-3-4-10-27(22)24/h3-14H,1-2H3
InChIKeyIOULCBCYJNRBJR-UHFFFAOYSA-N
XLogP6.13
TPSA99.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.43
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 1-[5-(2,4-dimethyl-5-nitrophenyl)furan-2-yl]-N-[2-(furan-2-yl)imidazo[1,2-a]pyridin-3-yl]methanimine?
The IUPAC name of 1-[5-(2,4-dimethyl-5-nitrophenyl)furan-2-yl]-N-[2-(furan-2-yl)imidazo[1,2-a]pyridin-3-yl]methanimine (CID 1040466) is 1-[5-(2,4-dimethyl-5-nitrophenyl)furan-2-yl]-N-[2-(furan-2-yl)imidazo[1,2-a]pyridin-3-yl]methanimine.
What is the SMILES notation for 1-[5-(2,4-dimethyl-5-nitrophenyl)furan-2-yl]-N-[2-(furan-2-yl)imidazo[1,2-a]pyridin-3-yl]methanimine?
The canonical SMILES for 1-[5-(2,4-dimethyl-5-nitrophenyl)furan-2-yl]-N-[2-(furan-2-yl)imidazo[1,2-a]pyridin-3-yl]methanimine is Cc1cc(C)c([N+](=O)[O-])cc1-c1ccc(C=Nc2c(-c3ccco3)nc3ccccn23)o1.
What is the InChIKey of 1-[5-(2,4-dimethyl-5-nitrophenyl)furan-2-yl]-N-[2-(furan-2-yl)imidazo[1,2-a]pyridin-3-yl]methanimine?
The InChIKey is IOULCBCYJNRBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O4/c1-15-12-16(2)19(28(29)30)13-18(15)20-9-8-17(32-20)14-25-24-23(21-6-5-11-31-21)26-22-7-3-4-10-27(22)24/h3-14H,1-2H3.
What are the key properties of 1-[5-(2,4-dimethyl-5-nitrophenyl)furan-2-yl]-N-[2-(furan-2-yl)imidazo[1,2-a]pyridin-3-yl]methanimine?
1-[5-(2,4-dimethyl-5-nitrophenyl)furan-2-yl]-N-[2-(furan-2-yl)imidazo[1,2-a]pyridin-3-yl]methanimine has a molecular weight of 426.43 g/mol, XLogP of 6.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,4-dimethyl-5-nitrophenyl)furan-2-yl]-N-[2-(furan-2-yl)imidazo[1,2-a]pyridin-3-yl]methanimine is sourced from PubChem (CID 1040466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).