(4-acetylphenyl) acetate;1-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]-4-methoxybenzene;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene

C44H44F6O7 — CID 91248400

IUPAC(4-acetylphenyl) acetate;1-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]-4-methoxybenzene;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene
SMILESCC(=O)Oc1ccc(C(C)=O)cc1.COc1ccc(C(C)(C)c2ccc(OC)cc2)cc1.COc1ccc(C(c2ccc(OC)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C17H14F6O2.C17H20O2.C10H10O3/c1-24-13-7-3-11(4-8-13)15(16(18,19)20,17(21,22)23)12-5-9-14(25-2)10-6-12;1-17(2,13-5-9-15(18-3)10-6-13)14-7-11-16(19-4)12-8-14;1-7(11)9-3-5-10(6-4-9)13-8(2)12/h3-10H,1-2H3;5-12H,1-4H3;3-6H,1-2H3
InChIKeyYAXJVOMFSZBWOA-UHFFFAOYSA-N
MW798.82 g/mol
LogP10.96
Rot. Bonds10

About (4-acetylphenyl) acetate;1-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]-4-methoxybenzene;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene

(4-acetylphenyl) acetate;1-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]-4-methoxybenzene;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene (PubChem CID 91248400) has the molecular formula C44H44F6O7 and a molecular weight of 798.82 g/mol. Its IUPAC name is (4-acetylphenyl) acetate;1-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]-4-methoxybenzene;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene.

Molecular Properties

Compound Name(4-acetylphenyl) acetate;1-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]-4-methoxybenzene;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene
PubChem CID91248400
Molecular FormulaC44H44F6O7
Molecular Weight798.82 g/mol
Exact Mass798.30
IUPAC Name(4-acetylphenyl) acetate;1-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]-4-methoxybenzene;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene
SMILESCC(=O)Oc1ccc(C(C)=O)cc1.COc1ccc(C(C)(C)c2ccc(OC)cc2)cc1.COc1ccc(C(c2ccc(OC)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C17H14F6O2.C17H20O2.C10H10O3/c1-24-13-7-3-11(4-8-13)15(16(18,19)20,17(21,22)23)12-5-9-14(25-2)10-6-12;1-17(2,13-5-9-15(18-3)10-6-13)14-7-11-16(19-4)12-8-14;1-7(11)9-3-5-10(6-4-9)13-8(2)12/h3-10H,1-2H3;5-12H,1-4H3;3-6H,1-2H3
InChIKeyYAXJVOMFSZBWOA-UHFFFAOYSA-N
XLogP10.96
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.82
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4-acetylphenyl) acetate;1-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]-4-methoxybenzene;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) acetate;1-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]-4-methoxybenzene;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene?
The IUPAC name of (4-acetylphenyl) acetate;1-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]-4-methoxybenzene;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene (CID 91248400) is (4-acetylphenyl) acetate;1-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]-4-methoxybenzene;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene.
What is the SMILES notation for (4-acetylphenyl) acetate;1-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]-4-methoxybenzene;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene?
The canonical SMILES for (4-acetylphenyl) acetate;1-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]-4-methoxybenzene;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene is CC(=O)Oc1ccc(C(C)=O)cc1.COc1ccc(C(C)(C)c2ccc(OC)cc2)cc1.COc1ccc(C(c2ccc(OC)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of (4-acetylphenyl) acetate;1-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]-4-methoxybenzene;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene?
The InChIKey is YAXJVOMFSZBWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F6O2.C17H20O2.C10H10O3/c1-24-13-7-3-11(4-8-13)15(16(18,19)20,17(21,22)23)12-5-9-14(25-2)10-6-12;1-17(2,13-5-9-15(18-3)10-6-13)14-7-11-16(19-4)12-8-14;1-7(11)9-3-5-10(6-4-9)13-8(2)12/h3-10H,1-2H3;5-12H,1-4H3;3-6H,1-2H3.
What are the key properties of (4-acetylphenyl) acetate;1-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]-4-methoxybenzene;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene?
(4-acetylphenyl) acetate;1-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]-4-methoxybenzene;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene has a molecular weight of 798.82 g/mol, XLogP of 10.96, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) acetate;1-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]-4-methoxybenzene;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene is sourced from PubChem (CID 91248400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).