[(E)-[1-[6-(9,9-dibutylfluorene-3-carbonyl)-9-ethylcarbazol-3-yl]-4-methyl-1-oxopentan-2-ylidene]amino] acetate

C44H48N2O4 — CID 154659398

About [(E)-[1-[6-(9,9-dibutylfluorene-3-carbonyl)-9-ethylcarbazol-3-yl]-4-methyl-1-oxopentan-2-ylidene]amino] acetate

[(E)-[1-[6-(9,9-dibutylfluorene-3-carbonyl)-9-ethylcarbazol-3-yl]-4-methyl-1-oxopentan-2-ylidene]amino] acetate (PubChem CID 154659398) has the molecular formula C44H48N2O4 and a molecular weight of 668.88 g/mol. Its IUPAC name is [(E)-[1-[6-(9,9-dibutylfluorene-3-carbonyl)-9-ethylcarbazol-3-yl]-4-methyl-1-oxopentan-2-ylidene]amino] acetate.

Molecular Properties

• Compound Name: [(E)-[1-[6-(9,9-dibutylfluorene-3-carbonyl)-9-ethylcarbazol-3-yl]-4-methyl-1-oxopentan-2-ylidene]amino] acetate
• PubChem CID: 154659398
• Molecular Formula: C44H48N2O4
• Molecular Weight: 668.88 g/mol
• Exact Mass: 668.36
• IUPAC Name: [(E)-[1-[6-(9,9-dibutylfluorene-3-carbonyl)-9-ethylcarbazol-3-yl]-4-methyl-1-oxopentan-2-ylidene]amino] acetate
• SMILES: CCCCC1(CCCC)c2ccccc2-c2cc(C(=O)c3ccc4c(c3)c3cc(C(=O)/C(CC(C)C)=N/OC(C)=O)ccc3n4CC)ccc21
• InChI: InChI=1S/C44H48N2O4/c1-7-10-22-44(23-11-8-2)37-15-13-12-14-33(37)34-25-30(16-19-38(34)44)42(48)31-17-20-40-35(26-31)36-27-32(18-21-41(36)46(40)9-3)43(49)39(24-28(4)5)45-50-29(6)47/h12-21,25-28H,7-11,22-24H2,1-6H3/b45-39+
• InChIKey: YXWRFDFJBVOUGD-UGEXAEMASA-N
• XLogP: 10.84
• TPSA: 77.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.88
LogP ≤ 5	10.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 [(E)-[1-[6-(9,9-dibutylfluorene-3-carbonyl)-9-ethylcarbazol-3-yl]-4-methyl-1-oxopentan-2-ylidene]amino] acetate?

The IUPAC name of [(E)-[1-[6-(9,9-dibutylfluorene-3-carbonyl)-9-ethylcarbazol-3-yl]-4-methyl-1-oxopentan-2-ylidene]amino] acetate (CID 154659398) is [(E)-[1-[6-(9,9-dibutylfluorene-3-carbonyl)-9-ethylcarbazol-3-yl]-4-methyl-1-oxopentan-2-ylidene]amino] acetate.

What is the SMILES notation for [(E)-[1-[6-(9,9-dibutylfluorene-3-carbonyl)-9-ethylcarbazol-3-yl]-4-methyl-1-oxopentan-2-ylidene]amino] acetate?

The canonical SMILES for [(E)-[1-[6-(9,9-dibutylfluorene-3-carbonyl)-9-ethylcarbazol-3-yl]-4-methyl-1-oxopentan-2-ylidene]amino] acetate is CCCCC1(CCCC)c2ccccc2-c2cc(C(=O)c3ccc4c(c3)c3cc(C(=O)/C(CC(C)C)=N/OC(C)=O)ccc3n4CC)ccc21.

What is the InChIKey of [(E)-[1-[6-(9,9-dibutylfluorene-3-carbonyl)-9-ethylcarbazol-3-yl]-4-methyl-1-oxopentan-2-ylidene]amino] acetate?

The InChIKey is YXWRFDFJBVOUGD-UGEXAEMASA-N. The full InChI is InChI=1S/C44H48N2O4/c1-7-10-22-44(23-11-8-2)37-15-13-12-14-33(37)34-25-30(16-19-38(34)44)42(48)31-17-20-40-35(26-31)36-27-32(18-21-41(36)46(40)9-3)43(49)39(24-28(4)5)45-50-29(6)47/h12-21,25-28H,7-11,22-24H2,1-6H3/b45-39+.

What are the key properties of [(E)-[1-[6-(9,9-dibutylfluorene-3-carbonyl)-9-ethylcarbazol-3-yl]-4-methyl-1-oxopentan-2-ylidene]amino] acetate?

[(E)-[1-[6-(9,9-dibutylfluorene-3-carbonyl)-9-ethylcarbazol-3-yl]-4-methyl-1-oxopentan-2-ylidene]amino] acetate has a molecular weight of 668.88 g/mol, XLogP of 10.84, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[1-[6-(9,9-dibutylfluorene-3-carbonyl)-9-ethylcarbazol-3-yl]-4-methyl-1-oxopentan-2-ylidene]amino] acetate is sourced from PubChem (CID 154659398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).