[[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] 2-methoxy-2-methylpropanoate

C33H36N2O5 — CID 123512640

About [[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] 2-methoxy-2-methylpropanoate

[[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] 2-methoxy-2-methylpropanoate (PubChem CID 123512640) has the molecular formula C33H36N2O5 and a molecular weight of 540.66 g/mol. Its IUPAC name is [[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] 2-methoxy-2-methylpropanoate.

Molecular Properties

• Compound Name: [[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] 2-methoxy-2-methylpropanoate
• PubChem CID: 123512640
• Molecular Formula: C33H36N2O5
• Molecular Weight: 540.66 g/mol
• Exact Mass: 540.26
• IUPAC Name: [[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] 2-methoxy-2-methylpropanoate
• SMILES: CCCCC(=NOC(=O)C(C)(C)OC)C(=O)c1ccc2c(c1)c1cc(C(=O)c3ccccc3C)ccc1n2CC
• InChI: InChI=1S/C33H36N2O5/c1-7-9-14-27(34-40-32(38)33(4,5)39-6)31(37)23-16-18-29-26(20-23)25-19-22(15-17-28(25)35(29)8-2)30(36)24-13-11-10-12-21(24)3/h10-13,15-20H,7-9,14H2,1-6H3
• InChIKey: CFXWAKOPFHWPSF-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 86.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.66
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 [[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] 2-methoxy-2-methylpropanoate?

The IUPAC name of [[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] 2-methoxy-2-methylpropanoate (CID 123512640) is [[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] 2-methoxy-2-methylpropanoate.

What is the SMILES notation for [[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] 2-methoxy-2-methylpropanoate?

The canonical SMILES for [[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] 2-methoxy-2-methylpropanoate is CCCCC(=NOC(=O)C(C)(C)OC)C(=O)c1ccc2c(c1)c1cc(C(=O)c3ccccc3C)ccc1n2CC.

What is the InChIKey of [[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] 2-methoxy-2-methylpropanoate?

The InChIKey is CFXWAKOPFHWPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O5/c1-7-9-14-27(34-40-32(38)33(4,5)39-6)31(37)23-16-18-29-26(20-23)25-19-22(15-17-28(25)35(29)8-2)30(36)24-13-11-10-12-21(24)3/h10-13,15-20H,7-9,14H2,1-6H3.

What are the key properties of [[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] 2-methoxy-2-methylpropanoate?

[[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] 2-methoxy-2-methylpropanoate has a molecular weight of 540.66 g/mol, XLogP of 7.05, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] 2-methoxy-2-methylpropanoate is sourced from PubChem (CID 123512640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).