(7-anilino-6,6-difluoro-7-oxoheptyl) 2-acetyloxy-2-phenylacetate

C23H25F2NO5 — CID 164675909

IUPAC(7-anilino-6,6-difluoro-7-oxoheptyl) 2-acetyloxy-2-phenylacetate
SMILESCC(=O)OC(C(=O)OCCCCCC(F)(F)C(=O)Nc1ccccc1)c1ccccc1
InChIInChI=1S/C23H25F2NO5/c1-17(27)31-20(18-11-5-2-6-12-18)21(28)30-16-10-4-9-15-23(24,25)22(29)26-19-13-7-3-8-14-19/h2-3,5-8,11-14,20H,4,9-10,15-16H2,1H3,(H,26,29)
InChIKeyZGAQGLGAVKZAOH-UHFFFAOYSA-N
MW433.45 g/mol
LogP4.67
Rot. Bonds11

About (7-anilino-6,6-difluoro-7-oxoheptyl) 2-acetyloxy-2-phenylacetate

(7-anilino-6,6-difluoro-7-oxoheptyl) 2-acetyloxy-2-phenylacetate (PubChem CID 164675909) has the molecular formula C23H25F2NO5 and a molecular weight of 433.45 g/mol. Its IUPAC name is (7-anilino-6,6-difluoro-7-oxoheptyl) 2-acetyloxy-2-phenylacetate.

Molecular Properties

Compound Name(7-anilino-6,6-difluoro-7-oxoheptyl) 2-acetyloxy-2-phenylacetate
PubChem CID164675909
Molecular FormulaC23H25F2NO5
Molecular Weight433.45 g/mol
Exact Mass433.17
IUPAC Name(7-anilino-6,6-difluoro-7-oxoheptyl) 2-acetyloxy-2-phenylacetate
SMILESCC(=O)OC(C(=O)OCCCCCC(F)(F)C(=O)Nc1ccccc1)c1ccccc1
InChIInChI=1S/C23H25F2NO5/c1-17(27)31-20(18-11-5-2-6-12-18)21(28)30-16-10-4-9-15-23(24,25)22(29)26-19-13-7-3-8-14-19/h2-3,5-8,11-14,20H,4,9-10,15-16H2,1H3,(H,26,29)
InChIKeyZGAQGLGAVKZAOH-UHFFFAOYSA-N
XLogP4.67
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7-anilino-6,6-difluoro-7-oxoheptyl) 2-acetyloxy-2-phenylacetate?
The IUPAC name of (7-anilino-6,6-difluoro-7-oxoheptyl) 2-acetyloxy-2-phenylacetate (CID 164675909) is (7-anilino-6,6-difluoro-7-oxoheptyl) 2-acetyloxy-2-phenylacetate.
What is the SMILES notation for (7-anilino-6,6-difluoro-7-oxoheptyl) 2-acetyloxy-2-phenylacetate?
The canonical SMILES for (7-anilino-6,6-difluoro-7-oxoheptyl) 2-acetyloxy-2-phenylacetate is CC(=O)OC(C(=O)OCCCCCC(F)(F)C(=O)Nc1ccccc1)c1ccccc1.
What is the InChIKey of (7-anilino-6,6-difluoro-7-oxoheptyl) 2-acetyloxy-2-phenylacetate?
The InChIKey is ZGAQGLGAVKZAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2NO5/c1-17(27)31-20(18-11-5-2-6-12-18)21(28)30-16-10-4-9-15-23(24,25)22(29)26-19-13-7-3-8-14-19/h2-3,5-8,11-14,20H,4,9-10,15-16H2,1H3,(H,26,29).
What are the key properties of (7-anilino-6,6-difluoro-7-oxoheptyl) 2-acetyloxy-2-phenylacetate?
(7-anilino-6,6-difluoro-7-oxoheptyl) 2-acetyloxy-2-phenylacetate has a molecular weight of 433.45 g/mol, XLogP of 4.67, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-anilino-6,6-difluoro-7-oxoheptyl) 2-acetyloxy-2-phenylacetate is sourced from PubChem (CID 164675909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).