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

C26H28O3 — CID 139657190

IUPAC7-[4-(4-hydroxyphenyl)phenyl]heptan-2-yl benzoate
SMILESCC(CCCCCc1ccc(-c2ccc(O)cc2)cc1)OC(=O)c1ccccc1
InChIInChI=1S/C26H28O3/c1-20(29-26(28)24-10-6-3-7-11-24)8-4-2-5-9-21-12-14-22(15-13-21)23-16-18-25(27)19-17-23/h3,6-7,10-20,27H,2,4-5,8-9H2,1H3
InChIKeyYQZMUAHSGYPZTB-UHFFFAOYSA-N
MW388.51 g/mol
LogP6.41
Rot. Bonds9

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

7-[4-(4-hydroxyphenyl)phenyl]heptan-2-yl benzoate (PubChem CID 139657190) has the molecular formula C26H28O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is 7-[4-(4-hydroxyphenyl)phenyl]heptan-2-yl benzoate.

Molecular Properties

Compound Name7-[4-(4-hydroxyphenyl)phenyl]heptan-2-yl benzoate
PubChem CID139657190
Molecular FormulaC26H28O3
Molecular Weight388.51 g/mol
Exact Mass388.20
IUPAC Name7-[4-(4-hydroxyphenyl)phenyl]heptan-2-yl benzoate
SMILESCC(CCCCCc1ccc(-c2ccc(O)cc2)cc1)OC(=O)c1ccccc1
InChIInChI=1S/C26H28O3/c1-20(29-26(28)24-10-6-3-7-11-24)8-4-2-5-9-21-12-14-22(15-13-21)23-16-18-25(27)19-17-23/h3,6-7,10-20,27H,2,4-5,8-9H2,1H3
InChIKeyYQZMUAHSGYPZTB-UHFFFAOYSA-N
XLogP6.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[4-(4-acetyloxyphenyl)phenyl]heptan-2-yl benzoate
CID 139657519
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-(6-methoxyheptyl)phenyl]phenol
CID 139651988
octan-2-yl 4-[6-(4-heptylphenyl)-3-pyridinyl]benzoate
CID 54176433
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
6-phenylhexan-2-yl hydrogen carbonate
CID 67179658
4-benzoyloxypentanoic acid;phenol
CID 175108201
[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 70011621
1-octyl-4-phenylbenzene;4-(1,1,1-trifluorooctan-2-yloxycarbonyl)benzoic acid
CID 67797801
6-hexoxyhexan-2-yl 4-hydroxybenzoate
CID 160563411

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-hydroxyphenyl)phenyl]heptan-2-yl benzoate?
The IUPAC name of 7-[4-(4-hydroxyphenyl)phenyl]heptan-2-yl benzoate (CID 139657190) is 7-[4-(4-hydroxyphenyl)phenyl]heptan-2-yl benzoate.
What is the SMILES notation for 7-[4-(4-hydroxyphenyl)phenyl]heptan-2-yl benzoate?
The canonical SMILES for 7-[4-(4-hydroxyphenyl)phenyl]heptan-2-yl benzoate is CC(CCCCCc1ccc(-c2ccc(O)cc2)cc1)OC(=O)c1ccccc1.
What is the InChIKey of 7-[4-(4-hydroxyphenyl)phenyl]heptan-2-yl benzoate?
The InChIKey is YQZMUAHSGYPZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O3/c1-20(29-26(28)24-10-6-3-7-11-24)8-4-2-5-9-21-12-14-22(15-13-21)23-16-18-25(27)19-17-23/h3,6-7,10-20,27H,2,4-5,8-9H2,1H3.
What are the key properties of 7-[4-(4-hydroxyphenyl)phenyl]heptan-2-yl benzoate?
7-[4-(4-hydroxyphenyl)phenyl]heptan-2-yl benzoate has a molecular weight of 388.51 g/mol, XLogP of 6.41, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-hydroxyphenyl)phenyl]heptan-2-yl benzoate is sourced from PubChem (CID 139657190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).