2-[[(5E)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-oxazolidin-2-ylidene]amino]benzaldehyde

C38H29N3O4 — CID 88914523

About 2-[[(5E)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-oxazolidin-2-ylidene]amino]benzaldehyde

2-[[(5E)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-oxazolidin-2-ylidene]amino]benzaldehyde (PubChem CID 88914523) has the molecular formula C38H29N3O4 and a molecular weight of 591.67 g/mol. Its IUPAC name is 2-[[(5E)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-oxazolidin-2-ylidene]amino]benzaldehyde.

Molecular Properties

• Compound Name: 2-[[(5E)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-oxazolidin-2-ylidene]amino]benzaldehyde
• PubChem CID: 88914523
• Molecular Formula: C38H29N3O4
• Molecular Weight: 591.67 g/mol
• Exact Mass: 591.22
• IUPAC Name: 2-[[(5E)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-oxazolidin-2-ylidene]amino]benzaldehyde
• SMILES: COc1ccc(CCN2C(=O)/C(=C\c3ccc4c(c3)c3ccccc3n4-c3ccccc3)O/C2=N\c2ccccc2C=O)cc1
• InChI: InChI=1S/C38H29N3O4/c1-44-30-18-15-26(16-19-30)21-22-40-37(43)36(45-38(40)39-33-13-7-5-9-28(33)25-42)24-27-17-20-35-32(23-27)31-12-6-8-14-34(31)41(35)29-10-3-2-4-11-29/h2-20,23-25H,21-22H2,1H3/b36-24+,39-38-
• InChIKey: WBWNILMSMGDBGY-HQVSYPGXSA-N
• XLogP: 7.73
• TPSA: 73.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.67
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(5E)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-oxazolidin-2-ylidene]amino]benzaldehyde?

The IUPAC name of 2-[[(5E)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-oxazolidin-2-ylidene]amino]benzaldehyde (CID 88914523) is 2-[[(5E)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-oxazolidin-2-ylidene]amino]benzaldehyde.

What is the SMILES notation for 2-[[(5E)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-oxazolidin-2-ylidene]amino]benzaldehyde?

The canonical SMILES for 2-[[(5E)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-oxazolidin-2-ylidene]amino]benzaldehyde is COc1ccc(CCN2C(=O)/C(=C\c3ccc4c(c3)c3ccccc3n4-c3ccccc3)O/C2=N\c2ccccc2C=O)cc1.

What is the InChIKey of 2-[[(5E)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-oxazolidin-2-ylidene]amino]benzaldehyde?

The InChIKey is WBWNILMSMGDBGY-HQVSYPGXSA-N. The full InChI is InChI=1S/C38H29N3O4/c1-44-30-18-15-26(16-19-30)21-22-40-37(43)36(45-38(40)39-33-13-7-5-9-28(33)25-42)24-27-17-20-35-32(23-27)31-12-6-8-14-34(31)41(35)29-10-3-2-4-11-29/h2-20,23-25H,21-22H2,1H3/b36-24+,39-38-.

What are the key properties of 2-[[(5E)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-oxazolidin-2-ylidene]amino]benzaldehyde?

2-[[(5E)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-oxazolidin-2-ylidene]amino]benzaldehyde has a molecular weight of 591.67 g/mol, XLogP of 7.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(5E)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-oxazolidin-2-ylidene]amino]benzaldehyde is sourced from PubChem (CID 88914523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).