7-[4-(4-acetyloxyphenyl)phenyl]heptan-2-yl benzoate

C28H30O4 — CID 139657519

IUPAC7-[4-(4-acetyloxyphenyl)phenyl]heptan-2-yl benzoate
SMILESCC(=O)Oc1ccc(-c2ccc(CCCCCC(C)OC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C28H30O4/c1-21(31-28(30)26-11-7-4-8-12-26)9-5-3-6-10-23-13-15-24(16-14-23)25-17-19-27(20-18-25)32-22(2)29/h4,7-8,11-21H,3,5-6,9-10H2,1-2H3
InChIKeyJQOXGMDURLWRRD-UHFFFAOYSA-N
MW430.54 g/mol
LogP6.63
Rot. Bonds10

About 7-[4-(4-acetyloxyphenyl)phenyl]heptan-2-yl benzoate

7-[4-(4-acetyloxyphenyl)phenyl]heptan-2-yl benzoate (PubChem CID 139657519) has the molecular formula C28H30O4 and a molecular weight of 430.54 g/mol. Its IUPAC name is 7-[4-(4-acetyloxyphenyl)phenyl]heptan-2-yl benzoate.

Molecular Properties

Compound Name7-[4-(4-acetyloxyphenyl)phenyl]heptan-2-yl benzoate
PubChem CID139657519
Molecular FormulaC28H30O4
Molecular Weight430.54 g/mol
Exact Mass430.21
IUPAC Name7-[4-(4-acetyloxyphenyl)phenyl]heptan-2-yl benzoate
SMILESCC(=O)Oc1ccc(-c2ccc(CCCCCC(C)OC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C28H30O4/c1-21(31-28(30)26-11-7-4-8-12-26)9-5-3-6-10-23-13-15-24(16-14-23)25-17-19-27(20-18-25)32-22(2)29/h4,7-8,11-21H,3,5-6,9-10H2,1-2H3
InChIKeyJQOXGMDURLWRRD-UHFFFAOYSA-N
XLogP6.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[4-(4-hydroxyphenyl)phenyl]heptan-2-yl benzoate
CID 139657190
6-(4-methoxyphenyl)hexan-2-yl benzoate
CID 175474709
8-[4-[4-(oxan-2-yloxy)phenyl]phenyl]octan-2-yl benzoate
CID 139657287
[4-[4-(3-phenylmethoxybutyl)phenyl]phenyl] acetate
CID 139657351
[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl] 4-heptylbenzoate
CID 102071960
[4-(4-octylphenyl)phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102137820
[4-[5-(7-phenylmethoxyoctyl)pyrimidin-2-yl]phenyl] acetate
CID 139657658
octan-2-yl 4-[6-(4-heptylphenyl)-3-pyridinyl]benzoate
CID 54176433
[4-[2-(6-phenylmethoxyheptyl)pyrimidin-5-yl]phenyl] acetate
CID 139657535
bis[4-[4-(6-methylheptyl)phenyl]phenyl] carbonate
CID 141037858
octan-2-yl 4-(4-decanoyloxyphenyl)benzoate
CID 54556233
octan-2-yl 4-(4-octanoyloxyphenyl)benzoate
CID 54442503

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-acetyloxyphenyl)phenyl]heptan-2-yl benzoate?
The IUPAC name of 7-[4-(4-acetyloxyphenyl)phenyl]heptan-2-yl benzoate (CID 139657519) is 7-[4-(4-acetyloxyphenyl)phenyl]heptan-2-yl benzoate.
What is the SMILES notation for 7-[4-(4-acetyloxyphenyl)phenyl]heptan-2-yl benzoate?
The canonical SMILES for 7-[4-(4-acetyloxyphenyl)phenyl]heptan-2-yl benzoate is CC(=O)Oc1ccc(-c2ccc(CCCCCC(C)OC(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of 7-[4-(4-acetyloxyphenyl)phenyl]heptan-2-yl benzoate?
The InChIKey is JQOXGMDURLWRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O4/c1-21(31-28(30)26-11-7-4-8-12-26)9-5-3-6-10-23-13-15-24(16-14-23)25-17-19-27(20-18-25)32-22(2)29/h4,7-8,11-21H,3,5-6,9-10H2,1-2H3.
What are the key properties of 7-[4-(4-acetyloxyphenyl)phenyl]heptan-2-yl benzoate?
7-[4-(4-acetyloxyphenyl)phenyl]heptan-2-yl benzoate has a molecular weight of 430.54 g/mol, XLogP of 6.63, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-acetyloxyphenyl)phenyl]heptan-2-yl benzoate is sourced from PubChem (CID 139657519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).