[(E)-[1-[7-[(2E)-2-acetyloxyiminohexanoyl]-9,9-bis[3-propoxy-2-(propoxymethyl)propyl]fluoren-2-yl]-1-oxohexan-2-ylidene]amino] acetate

C49H72N2O10 — CID 139554840

About [(E)-[1-[7-[(2E)-2-acetyloxyiminohexanoyl]-9,9-bis[3-propoxy-2-(propoxymethyl)propyl]fluoren-2-yl]-1-oxohexan-2-ylidene]amino] acetate

[(E)-[1-[7-[(2E)-2-acetyloxyiminohexanoyl]-9,9-bis[3-propoxy-2-(propoxymethyl)propyl]fluoren-2-yl]-1-oxohexan-2-ylidene]amino] acetate (PubChem CID 139554840) has the molecular formula C49H72N2O10 and a molecular weight of 849.12 g/mol. Its IUPAC name is [(E)-[1-[7-[(2E)-2-acetyloxyiminohexanoyl]-9,9-bis[3-propoxy-2-(propoxymethyl)propyl]fluoren-2-yl]-1-oxohexan-2-ylidene]amino] acetate.

Molecular Properties

• Compound Name: [(E)-[1-[7-[(2E)-2-acetyloxyiminohexanoyl]-9,9-bis[3-propoxy-2-(propoxymethyl)propyl]fluoren-2-yl]-1-oxohexan-2-ylidene]amino] acetate
• PubChem CID: 139554840
• Molecular Formula: C49H72N2O10
• Molecular Weight: 849.12 g/mol
• Exact Mass: 848.52
• IUPAC Name: [(E)-[1-[7-[(2E)-2-acetyloxyiminohexanoyl]-9,9-bis[3-propoxy-2-(propoxymethyl)propyl]fluoren-2-yl]-1-oxohexan-2-ylidene]amino] acetate
• SMILES: CCCC/C(=N\OC(C)=O)C(=O)c1ccc2c(c1)C(CC(COCCC)COCCC)(CC(COCCC)COCCC)c1cc(C(=O)/C(CCCC)=N/OC(C)=O)ccc1-2
• InChI: InChI=1S/C49H72N2O10/c1-9-15-17-45(50-60-35(7)52)47(54)39-19-21-41-42-22-20-40(48(55)46(18-16-10-2)51-61-36(8)53)28-44(42)49(43(41)27-39,29-37(31-56-23-11-3)32-57-24-12-4)30-38(33-58-25-13-5)34-59-26-14-6/h19-22,27-28,37-38H,9-18,23-26,29-34H2,1-8H3/b50-45+,51-46+
• InChIKey: YXOHFZZXDGRREQ-RVYIZOLHSA-N
• XLogP: 10.26
• TPSA: 148.38 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 32
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.12
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[7-[(2E)-2-acetyloxyiminohexanoyl]-9,9-bis[3-propoxy-2-(propoxymethyl)propyl]fluoren-2-yl]-1-oxohexan-2-ylidene]amino] acetate?

The IUPAC name of [(E)-[1-[7-[(2E)-2-acetyloxyiminohexanoyl]-9,9-bis[3-propoxy-2-(propoxymethyl)propyl]fluoren-2-yl]-1-oxohexan-2-ylidene]amino] acetate (CID 139554840) is [(E)-[1-[7-[(2E)-2-acetyloxyiminohexanoyl]-9,9-bis[3-propoxy-2-(propoxymethyl)propyl]fluoren-2-yl]-1-oxohexan-2-ylidene]amino] acetate.

What is the SMILES notation for [(E)-[1-[7-[(2E)-2-acetyloxyiminohexanoyl]-9,9-bis[3-propoxy-2-(propoxymethyl)propyl]fluoren-2-yl]-1-oxohexan-2-ylidene]amino] acetate?

The canonical SMILES for [(E)-[1-[7-[(2E)-2-acetyloxyiminohexanoyl]-9,9-bis[3-propoxy-2-(propoxymethyl)propyl]fluoren-2-yl]-1-oxohexan-2-ylidene]amino] acetate is CCCC/C(=N\OC(C)=O)C(=O)c1ccc2c(c1)C(CC(COCCC)COCCC)(CC(COCCC)COCCC)c1cc(C(=O)/C(CCCC)=N/OC(C)=O)ccc1-2.

What is the InChIKey of [(E)-[1-[7-[(2E)-2-acetyloxyiminohexanoyl]-9,9-bis[3-propoxy-2-(propoxymethyl)propyl]fluoren-2-yl]-1-oxohexan-2-ylidene]amino] acetate?

The InChIKey is YXOHFZZXDGRREQ-RVYIZOLHSA-N. The full InChI is InChI=1S/C49H72N2O10/c1-9-15-17-45(50-60-35(7)52)47(54)39-19-21-41-42-22-20-40(48(55)46(18-16-10-2)51-61-36(8)53)28-44(42)49(43(41)27-39,29-37(31-56-23-11-3)32-57-24-12-4)30-38(33-58-25-13-5)34-59-26-14-6/h19-22,27-28,37-38H,9-18,23-26,29-34H2,1-8H3/b50-45+,51-46+.

What are the key properties of [(E)-[1-[7-[(2E)-2-acetyloxyiminohexanoyl]-9,9-bis[3-propoxy-2-(propoxymethyl)propyl]fluoren-2-yl]-1-oxohexan-2-ylidene]amino] acetate?

[(E)-[1-[7-[(2E)-2-acetyloxyiminohexanoyl]-9,9-bis[3-propoxy-2-(propoxymethyl)propyl]fluoren-2-yl]-1-oxohexan-2-ylidene]amino] acetate has a molecular weight of 849.12 g/mol, XLogP of 10.26, 32 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[1-[7-[(2E)-2-acetyloxyiminohexanoyl]-9,9-bis[3-propoxy-2-(propoxymethyl)propyl]fluoren-2-yl]-1-oxohexan-2-ylidene]amino] acetate is sourced from PubChem (CID 139554840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).