N-[(Z)-[5-(4-cyanophenyl)furan-2-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide

C22H14N4O6 — CID 126024214

IUPACN-[(Z)-[5-(4-cyanophenyl)furan-2-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
SMILESCOc1cc([N+](=O)[O-])cc2cc(C(=O)N/N=C\c3ccc(-c4ccc(C#N)cc4)o3)oc12
InChIInChI=1S/C22H14N4O6/c1-30-19-10-16(26(28)29)8-15-9-20(32-21(15)19)22(27)25-24-12-17-6-7-18(31-17)14-4-2-13(11-23)3-5-14/h2-10,12H,1H3,(H,25,27)/b24-12-
InChIKeyNFZZDSZVRQECIT-MSXFZWOLSA-N
MW430.38 g/mol
LogP4.25
Rot. Bonds6

About N-[(Z)-[5-(4-cyanophenyl)furan-2-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide

N-[(Z)-[5-(4-cyanophenyl)furan-2-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide (PubChem CID 126024214) has the molecular formula C22H14N4O6 and a molecular weight of 430.38 g/mol. Its IUPAC name is N-[(Z)-[5-(4-cyanophenyl)furan-2-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[5-(4-cyanophenyl)furan-2-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
PubChem CID126024214
Molecular FormulaC22H14N4O6
Molecular Weight430.38 g/mol
Exact Mass430.09
IUPAC NameN-[(Z)-[5-(4-cyanophenyl)furan-2-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
SMILESCOc1cc([N+](=O)[O-])cc2cc(C(=O)N/N=C\c3ccc(-c4ccc(C#N)cc4)o3)oc12
InChIInChI=1S/C22H14N4O6/c1-30-19-10-16(26(28)29)8-15-9-20(32-21(15)19)22(27)25-24-12-17-6-7-18(31-17)14-4-2-13(11-23)3-5-14/h2-10,12H,1H3,(H,25,27)/b24-12-
InChIKeyNFZZDSZVRQECIT-MSXFZWOLSA-N
XLogP4.25
TPSA143.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-cyanophenyl)furan-2-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(Z)-[5-(4-cyanophenyl)furan-2-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide (CID 126024214) is N-[(Z)-[5-(4-cyanophenyl)furan-2-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(Z)-[5-(4-cyanophenyl)furan-2-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(Z)-[5-(4-cyanophenyl)furan-2-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide is COc1cc([N+](=O)[O-])cc2cc(C(=O)N/N=C\c3ccc(-c4ccc(C#N)cc4)o3)oc12.
What is the InChIKey of N-[(Z)-[5-(4-cyanophenyl)furan-2-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide?
The InChIKey is NFZZDSZVRQECIT-MSXFZWOLSA-N. The full InChI is InChI=1S/C22H14N4O6/c1-30-19-10-16(26(28)29)8-15-9-20(32-21(15)19)22(27)25-24-12-17-6-7-18(31-17)14-4-2-13(11-23)3-5-14/h2-10,12H,1H3,(H,25,27)/b24-12-.
What are the key properties of N-[(Z)-[5-(4-cyanophenyl)furan-2-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide?
N-[(Z)-[5-(4-cyanophenyl)furan-2-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide has a molecular weight of 430.38 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[5-(4-cyanophenyl)furan-2-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126024214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).