4-(2,5-diphenylpyrrol-1-yl)-N-[(Z)-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

C40H34N4O4 — CID 126015634

About 4-(2,5-diphenylpyrrol-1-yl)-N-[(Z)-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

4-(2,5-diphenylpyrrol-1-yl)-N-[(Z)-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (PubChem CID 126015634) has the molecular formula C40H34N4O4 and a molecular weight of 634.74 g/mol. Its IUPAC name is 4-(2,5-diphenylpyrrol-1-yl)-N-[(Z)-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-(2,5-diphenylpyrrol-1-yl)-N-[(Z)-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
• PubChem CID: 126015634
• Molecular Formula: C40H34N4O4
• Molecular Weight: 634.74 g/mol
• Exact Mass: 634.26
• IUPAC Name: 4-(2,5-diphenylpyrrol-1-yl)-N-[(Z)-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
• SMILES: COc1cc(/C=N\NC(=O)c2ccc(-n3c(-c4ccccc4)ccc3-c3ccccc3)cc2)ccc1OCC(=O)Nc1ccccc1C
• InChI: InChI=1S/C40H34N4O4/c1-28-11-9-10-16-34(28)42-39(45)27-48-37-24-17-29(25-38(37)47-2)26-41-43-40(46)32-18-20-33(21-19-32)44-35(30-12-5-3-6-13-30)22-23-36(44)31-14-7-4-8-15-31/h3-26H,27H2,1-2H3,(H,42,45)(H,43,46)/b41-26-
• InChIKey: RXJTXJBRWPEIMF-ZLMSITSKSA-N
• XLogP: 7.91
• TPSA: 93.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.74
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-diphenylpyrrol-1-yl)-N-[(Z)-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

The IUPAC name of 4-(2,5-diphenylpyrrol-1-yl)-N-[(Z)-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (CID 126015634) is 4-(2,5-diphenylpyrrol-1-yl)-N-[(Z)-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

What is the SMILES notation for 4-(2,5-diphenylpyrrol-1-yl)-N-[(Z)-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

The canonical SMILES for 4-(2,5-diphenylpyrrol-1-yl)-N-[(Z)-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is COc1cc(/C=N\NC(=O)c2ccc(-n3c(-c4ccccc4)ccc3-c3ccccc3)cc2)ccc1OCC(=O)Nc1ccccc1C.

What is the InChIKey of 4-(2,5-diphenylpyrrol-1-yl)-N-[(Z)-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

The InChIKey is RXJTXJBRWPEIMF-ZLMSITSKSA-N. The full InChI is InChI=1S/C40H34N4O4/c1-28-11-9-10-16-34(28)42-39(45)27-48-37-24-17-29(25-38(37)47-2)26-41-43-40(46)32-18-20-33(21-19-32)44-35(30-12-5-3-6-13-30)22-23-36(44)31-14-7-4-8-15-31/h3-26H,27H2,1-2H3,(H,42,45)(H,43,46)/b41-26-.

What are the key properties of 4-(2,5-diphenylpyrrol-1-yl)-N-[(Z)-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

4-(2,5-diphenylpyrrol-1-yl)-N-[(Z)-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide has a molecular weight of 634.74 g/mol, XLogP of 7.91, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,5-diphenylpyrrol-1-yl)-N-[(Z)-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 126015634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).