N-[(E)-[2,5-dimethyl-1-[4-[(3-nitrophenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide

C38H35N5O6 — CID 126409177

About N-[(E)-[2,5-dimethyl-1-[4-[(3-nitrophenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide

N-[(E)-[2,5-dimethyl-1-[4-[(3-nitrophenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (PubChem CID 126409177) has the molecular formula C38H35N5O6 and a molecular weight of 657.73 g/mol. Its IUPAC name is N-[(E)-[2,5-dimethyl-1-[4-[(3-nitrophenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[2,5-dimethyl-1-[4-[(3-nitrophenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• PubChem CID: 126409177
• Molecular Formula: C38H35N5O6
• Molecular Weight: 657.73 g/mol
• Exact Mass: 657.26
• IUPAC Name: N-[(E)-[2,5-dimethyl-1-[4-[(3-nitrophenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• SMILES: Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3cc(C)n(-c4ccc(OCc5cccc([N+](=O)[O-])c5)cc4)c3C)o2)cc1
• InChI: InChI=1S/C38H35N5O6/c1-25-8-9-26(2)41(25)31-10-14-35(15-11-31)48-24-36-18-19-37(49-36)38(44)40-39-22-30-20-27(3)42(28(30)4)32-12-16-34(17-13-32)47-23-29-6-5-7-33(21-29)43(45)46/h5-22H,23-24H2,1-4H3,(H,40,44)/b39-22+
• InChIKey: QTEYQGBWHRIBQL-WVKHYPTHSA-N
• XLogP: 7.92
• TPSA: 126.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.73
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2,5-dimethyl-1-[4-[(3-nitrophenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The IUPAC name of N-[(E)-[2,5-dimethyl-1-[4-[(3-nitrophenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (CID 126409177) is N-[(E)-[2,5-dimethyl-1-[4-[(3-nitrophenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

What is the SMILES notation for N-[(E)-[2,5-dimethyl-1-[4-[(3-nitrophenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The canonical SMILES for N-[(E)-[2,5-dimethyl-1-[4-[(3-nitrophenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3cc(C)n(-c4ccc(OCc5cccc([N+](=O)[O-])c5)cc4)c3C)o2)cc1.

What is the InChIKey of N-[(E)-[2,5-dimethyl-1-[4-[(3-nitrophenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The InChIKey is QTEYQGBWHRIBQL-WVKHYPTHSA-N. The full InChI is InChI=1S/C38H35N5O6/c1-25-8-9-26(2)41(25)31-10-14-35(15-11-31)48-24-36-18-19-37(49-36)38(44)40-39-22-30-20-27(3)42(28(30)4)32-12-16-34(17-13-32)47-23-29-6-5-7-33(21-29)43(45)46/h5-22H,23-24H2,1-4H3,(H,40,44)/b39-22+.

What are the key properties of N-[(E)-[2,5-dimethyl-1-[4-[(3-nitrophenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

N-[(E)-[2,5-dimethyl-1-[4-[(3-nitrophenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 657.73 g/mol, XLogP of 7.92, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[2,5-dimethyl-1-[4-[(3-nitrophenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 126409177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).