5-[(Z)-(ethylideneamino)-[5-(3-methoxy-4-morpholin-4-ylphenyl)-2-methylidene-1H-pyrrol-3-ylidene]methyl]-2-(oxan-4-yloxy)benzonitrile

C31H34N4O4 — CID 144973053

About 5-[(Z)-(ethylideneamino)-[5-(3-methoxy-4-morpholin-4-ylphenyl)-2-methylidene-1H-pyrrol-3-ylidene]methyl]-2-(oxan-4-yloxy)benzonitrile

5-[(Z)-(ethylideneamino)-[5-(3-methoxy-4-morpholin-4-ylphenyl)-2-methylidene-1H-pyrrol-3-ylidene]methyl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 144973053) has the molecular formula C31H34N4O4 and a molecular weight of 526.64 g/mol. Its IUPAC name is 5-[(Z)-(ethylideneamino)-[5-(3-methoxy-4-morpholin-4-ylphenyl)-2-methylidene-1H-pyrrol-3-ylidene]methyl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

• Compound Name: 5-[(Z)-(ethylideneamino)-[5-(3-methoxy-4-morpholin-4-ylphenyl)-2-methylidene-1H-pyrrol-3-ylidene]methyl]-2-(oxan-4-yloxy)benzonitrile
• PubChem CID: 144973053
• Molecular Formula: C31H34N4O4
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.26
• IUPAC Name: 5-[(Z)-(ethylideneamino)-[5-(3-methoxy-4-morpholin-4-ylphenyl)-2-methylidene-1H-pyrrol-3-ylidene]methyl]-2-(oxan-4-yloxy)benzonitrile
• SMILES: C=c1[nH]c(-c2ccc(N3CCOCC3)c(OC)c2)c/c1=C(/N=C/C)c1ccc(OC2CCOCC2)c(C#N)c1
• InChI: InChI=1S/C31H34N4O4/c1-4-33-31(23-6-8-29(24(17-23)20-32)39-25-9-13-37-14-10-25)26-19-27(34-21(26)2)22-5-7-28(30(18-22)36-3)35-11-15-38-16-12-35/h4-8,17-19,25,34H,2,9-16H2,1,3H3/b31-26-,33-4+
• InChIKey: BFNDFHGQGUEDQW-WGYFWPBDSA-N
• XLogP: 3.61
• TPSA: 92.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-(ethylideneamino)-[5-(3-methoxy-4-morpholin-4-ylphenyl)-2-methylidene-1H-pyrrol-3-ylidene]methyl]-2-(oxan-4-yloxy)benzonitrile?

The IUPAC name of 5-[(Z)-(ethylideneamino)-[5-(3-methoxy-4-morpholin-4-ylphenyl)-2-methylidene-1H-pyrrol-3-ylidene]methyl]-2-(oxan-4-yloxy)benzonitrile (CID 144973053) is 5-[(Z)-(ethylideneamino)-[5-(3-methoxy-4-morpholin-4-ylphenyl)-2-methylidene-1H-pyrrol-3-ylidene]methyl]-2-(oxan-4-yloxy)benzonitrile.

What is the SMILES notation for 5-[(Z)-(ethylideneamino)-[5-(3-methoxy-4-morpholin-4-ylphenyl)-2-methylidene-1H-pyrrol-3-ylidene]methyl]-2-(oxan-4-yloxy)benzonitrile?

The canonical SMILES for 5-[(Z)-(ethylideneamino)-[5-(3-methoxy-4-morpholin-4-ylphenyl)-2-methylidene-1H-pyrrol-3-ylidene]methyl]-2-(oxan-4-yloxy)benzonitrile is C=c1[nH]c(-c2ccc(N3CCOCC3)c(OC)c2)c/c1=C(/N=C/C)c1ccc(OC2CCOCC2)c(C#N)c1.

What is the InChIKey of 5-[(Z)-(ethylideneamino)-[5-(3-methoxy-4-morpholin-4-ylphenyl)-2-methylidene-1H-pyrrol-3-ylidene]methyl]-2-(oxan-4-yloxy)benzonitrile?

The InChIKey is BFNDFHGQGUEDQW-WGYFWPBDSA-N. The full InChI is InChI=1S/C31H34N4O4/c1-4-33-31(23-6-8-29(24(17-23)20-32)39-25-9-13-37-14-10-25)26-19-27(34-21(26)2)22-5-7-28(30(18-22)36-3)35-11-15-38-16-12-35/h4-8,17-19,25,34H,2,9-16H2,1,3H3/b31-26-,33-4+.

What are the key properties of 5-[(Z)-(ethylideneamino)-[5-(3-methoxy-4-morpholin-4-ylphenyl)-2-methylidene-1H-pyrrol-3-ylidene]methyl]-2-(oxan-4-yloxy)benzonitrile?

5-[(Z)-(ethylideneamino)-[5-(3-methoxy-4-morpholin-4-ylphenyl)-2-methylidene-1H-pyrrol-3-ylidene]methyl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 526.64 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-(ethylideneamino)-[5-(3-methoxy-4-morpholin-4-ylphenyl)-2-methylidene-1H-pyrrol-3-ylidene]methyl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 144973053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).