[[4-cyclopropyl-1-(9-ethylcarbazol-3-yl)-1-oxobutan-2-ylidene]amino] benzoate

C₂₈H₂₆N₂O₃ — CID 123139814

About [[4-cyclopropyl-1-(9-ethylcarbazol-3-yl)-1-oxobutan-2-ylidene]amino] benzoate

[[4-cyclopropyl-1-(9-ethylcarbazol-3-yl)-1-oxobutan-2-ylidene]amino] benzoate (PubChem CID 123139814) has the molecular formula C₂₈H₂₆N₂O₃ and a molecular weight of 438.53 g/mol. Its IUPAC name is [[4-cyclopropyl-1-(9-ethylcarbazol-3-yl)-1-oxobutan-2-ylidene]amino] benzoate.

Molecular Properties

• Compound Name: [[4-cyclopropyl-1-(9-ethylcarbazol-3-yl)-1-oxobutan-2-ylidene]amino] benzoate
• PubChem CID: 123139814
• Molecular Formula: C₂₈H₂₆N₂O₃
• Molecular Weight: 438.53 g/mol
• Exact Mass: 438.19
• IUPAC Name: [[4-cyclopropyl-1-(9-ethylcarbazol-3-yl)-1-oxobutan-2-ylidene]amino] benzoate
• SMILES: CCn1c2ccccc2c2cc(C(=O)C(CCC3CC3)=NOC(=O)c3ccccc3)ccc21
• InChI: InChI=1S/C28H26N2O3/c1-2-30-25-11-7-6-10-22(25)23-18-21(15-17-26(23)30)27(31)24(16-14-19-12-13-19)29-33-28(32)20-8-4-3-5-9-20/h3-11,15,17-19H,2,12-14,16H2,1H3
• InChIKey: MWSQIZCPJKZHEH-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 60.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.53
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[4-cyclopropyl-1-(9-ethylcarbazol-3-yl)-1-oxobutan-2-ylidene]amino] benzoate?

The IUPAC name of [[4-cyclopropyl-1-(9-ethylcarbazol-3-yl)-1-oxobutan-2-ylidene]amino] benzoate (CID 123139814) is [[4-cyclopropyl-1-(9-ethylcarbazol-3-yl)-1-oxobutan-2-ylidene]amino] benzoate.

What is the SMILES notation for [[4-cyclopropyl-1-(9-ethylcarbazol-3-yl)-1-oxobutan-2-ylidene]amino] benzoate?

The canonical SMILES for [[4-cyclopropyl-1-(9-ethylcarbazol-3-yl)-1-oxobutan-2-ylidene]amino] benzoate is CCn1c2ccccc2c2cc(C(=O)C(CCC3CC3)=NOC(=O)c3ccccc3)ccc21.

What is the InChIKey of [[4-cyclopropyl-1-(9-ethylcarbazol-3-yl)-1-oxobutan-2-ylidene]amino] benzoate?

The InChIKey is MWSQIZCPJKZHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O3/c1-2-30-25-11-7-6-10-22(25)23-18-21(15-17-26(23)30)27(31)24(16-14-19-12-13-19)29-33-28(32)20-8-4-3-5-9-20/h3-11,15,17-19H,2,12-14,16H2,1H3.

What are the key properties of [[4-cyclopropyl-1-(9-ethylcarbazol-3-yl)-1-oxobutan-2-ylidene]amino] benzoate?

[[4-cyclopropyl-1-(9-ethylcarbazol-3-yl)-1-oxobutan-2-ylidene]amino] benzoate has a molecular weight of 438.53 g/mol, XLogP of 6.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-cyclopropyl-1-(9-ethylcarbazol-3-yl)-1-oxobutan-2-ylidene]amino] benzoate is sourced from PubChem (CID 123139814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123139814 — identifiers, structure, computed properties (public domain)

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