[(Z)-[3-cyclohexyl-1-[9,9-dibutyl-7-(2,4,6-trimethylbenzoyl)fluoren-2-yl]propylidene]amino] acetate

C42H53NO3 — CID 162451753

About [(Z)-[3-cyclohexyl-1-[9,9-dibutyl-7-(2,4,6-trimethylbenzoyl)fluoren-2-yl]propylidene]amino] acetate

[(Z)-[3-cyclohexyl-1-[9,9-dibutyl-7-(2,4,6-trimethylbenzoyl)fluoren-2-yl]propylidene]amino] acetate (PubChem CID 162451753) has the molecular formula C42H53NO3 and a molecular weight of 619.89 g/mol. Its IUPAC name is [(Z)-[3-cyclohexyl-1-[9,9-dibutyl-7-(2,4,6-trimethylbenzoyl)fluoren-2-yl]propylidene]amino] acetate.

Molecular Properties

• Compound Name: [(Z)-[3-cyclohexyl-1-[9,9-dibutyl-7-(2,4,6-trimethylbenzoyl)fluoren-2-yl]propylidene]amino] acetate
• PubChem CID: 162451753
• Molecular Formula: C42H53NO3
• Molecular Weight: 619.89 g/mol
• Exact Mass: 619.40
• IUPAC Name: [(Z)-[3-cyclohexyl-1-[9,9-dibutyl-7-(2,4,6-trimethylbenzoyl)fluoren-2-yl]propylidene]amino] acetate
• SMILES: CCCCC1(CCCC)c2cc(C(=O)c3c(C)cc(C)cc3C)ccc2-c2ccc(/C(CCC3CCCCC3)=N\OC(C)=O)cc21
• InChI: InChI=1S/C42H53NO3/c1-7-9-22-42(23-10-8-2)37-26-33(39(43-46-31(6)44)21-16-32-14-12-11-13-15-32)17-19-35(37)36-20-18-34(27-38(36)42)41(45)40-29(4)24-28(3)25-30(40)5/h17-20,24-27,32H,7-16,21-23H2,1-6H3/b43-39-
• InChIKey: QINLYQPDHNIYRQ-MBJURZOESA-N
• XLogP: 11.12
• TPSA: 55.73 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.89
LogP ≤ 5	11.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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 [(Z)-[3-cyclohexyl-1-[9,9-dibutyl-7-(2,4,6-trimethylbenzoyl)fluoren-2-yl]propylidene]amino] acetate?

The IUPAC name of [(Z)-[3-cyclohexyl-1-[9,9-dibutyl-7-(2,4,6-trimethylbenzoyl)fluoren-2-yl]propylidene]amino] acetate (CID 162451753) is [(Z)-[3-cyclohexyl-1-[9,9-dibutyl-7-(2,4,6-trimethylbenzoyl)fluoren-2-yl]propylidene]amino] acetate.

What is the SMILES notation for [(Z)-[3-cyclohexyl-1-[9,9-dibutyl-7-(2,4,6-trimethylbenzoyl)fluoren-2-yl]propylidene]amino] acetate?

The canonical SMILES for [(Z)-[3-cyclohexyl-1-[9,9-dibutyl-7-(2,4,6-trimethylbenzoyl)fluoren-2-yl]propylidene]amino] acetate is CCCCC1(CCCC)c2cc(C(=O)c3c(C)cc(C)cc3C)ccc2-c2ccc(/C(CCC3CCCCC3)=N\OC(C)=O)cc21.

What is the InChIKey of [(Z)-[3-cyclohexyl-1-[9,9-dibutyl-7-(2,4,6-trimethylbenzoyl)fluoren-2-yl]propylidene]amino] acetate?

The InChIKey is QINLYQPDHNIYRQ-MBJURZOESA-N. The full InChI is InChI=1S/C42H53NO3/c1-7-9-22-42(23-10-8-2)37-26-33(39(43-46-31(6)44)21-16-32-14-12-11-13-15-32)17-19-35(37)36-20-18-34(27-38(36)42)41(45)40-29(4)24-28(3)25-30(40)5/h17-20,24-27,32H,7-16,21-23H2,1-6H3/b43-39-.

What are the key properties of [(Z)-[3-cyclohexyl-1-[9,9-dibutyl-7-(2,4,6-trimethylbenzoyl)fluoren-2-yl]propylidene]amino] acetate?

[(Z)-[3-cyclohexyl-1-[9,9-dibutyl-7-(2,4,6-trimethylbenzoyl)fluoren-2-yl]propylidene]amino] acetate has a molecular weight of 619.89 g/mol, XLogP of 11.12, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[3-cyclohexyl-1-[9,9-dibutyl-7-(2,4,6-trimethylbenzoyl)fluoren-2-yl]propylidene]amino] acetate is sourced from PubChem (CID 162451753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).