N-[(Z)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide

C25H17N3O5 — CID 5455725

IUPACN-[(Z)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide
SMILESCc1ccc(-c2ccc(/C=N\NC(=O)c3cc4c(ccc5ccccc54)o3)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H17N3O5/c1-15-6-7-17(12-21(15)28(30)31)22-11-9-18(32-22)14-26-27-25(29)24-13-20-19-5-3-2-4-16(19)8-10-23(20)33-24/h2-14H,1H3,(H,27,29)/b26-14-
InChIKeySBSJBKYIAPWHAS-WGARJPEWSA-N
MW439.43 g/mol
LogP5.83
Rot. Bonds5

About N-[(Z)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide

N-[(Z)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide (PubChem CID 5455725) has the molecular formula C25H17N3O5 and a molecular weight of 439.43 g/mol. Its IUPAC name is N-[(Z)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide
PubChem CID5455725
Molecular FormulaC25H17N3O5
Molecular Weight439.43 g/mol
Exact Mass439.12
IUPAC NameN-[(Z)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide
SMILESCc1ccc(-c2ccc(/C=N\NC(=O)c3cc4c(ccc5ccccc54)o3)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H17N3O5/c1-15-6-7-17(12-21(15)28(30)31)22-11-9-18(32-22)14-26-27-25(29)24-13-20-19-5-3-2-4-16(19)8-10-23(20)33-24/h2-14H,1H3,(H,27,29)/b26-14-
InChIKeySBSJBKYIAPWHAS-WGARJPEWSA-N
XLogP5.83
TPSA110.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.43
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[(Z)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide?
The IUPAC name of N-[(Z)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide (CID 5455725) is N-[(Z)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide.
What is the SMILES notation for N-[(Z)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide?
The canonical SMILES for N-[(Z)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide is Cc1ccc(-c2ccc(/C=N\NC(=O)c3cc4c(ccc5ccccc54)o3)o2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(Z)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide?
The InChIKey is SBSJBKYIAPWHAS-WGARJPEWSA-N. The full InChI is InChI=1S/C25H17N3O5/c1-15-6-7-17(12-21(15)28(30)31)22-11-9-18(32-22)14-26-27-25(29)24-13-20-19-5-3-2-4-16(19)8-10-23(20)33-24/h2-14H,1H3,(H,27,29)/b26-14-.
What are the key properties of N-[(Z)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide?
N-[(Z)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide has a molecular weight of 439.43 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide is sourced from PubChem (CID 5455725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).