[4-[4-(3-phenylmethoxybutyl)phenyl]phenyl] acetate

C25H26O3 — CID 139657351

IUPAC[4-[4-(3-phenylmethoxybutyl)phenyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2ccc(CCC(C)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C25H26O3/c1-19(27-18-22-6-4-3-5-7-22)8-9-21-10-12-23(13-11-21)24-14-16-25(17-15-24)28-20(2)26/h3-7,10-17,19H,8-9,18H2,1-2H3
InChIKeyDTZVKHJEPSOQGS-UHFFFAOYSA-N
MW374.48 g/mol
LogP5.82
Rot. Bonds8

About [4-[4-(3-phenylmethoxybutyl)phenyl]phenyl] acetate

[4-[4-(3-phenylmethoxybutyl)phenyl]phenyl] acetate (PubChem CID 139657351) has the molecular formula C25H26O3 and a molecular weight of 374.48 g/mol. Its IUPAC name is [4-[4-(3-phenylmethoxybutyl)phenyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[4-(3-phenylmethoxybutyl)phenyl]phenyl] acetate
PubChem CID139657351
Molecular FormulaC25H26O3
Molecular Weight374.48 g/mol
Exact Mass374.19
IUPAC Name[4-[4-(3-phenylmethoxybutyl)phenyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2ccc(CCC(C)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C25H26O3/c1-19(27-18-22-6-4-3-5-7-22)8-9-21-10-12-23(13-11-21)24-14-16-25(17-15-24)28-20(2)26/h3-7,10-17,19H,8-9,18H2,1-2H3
InChIKeyDTZVKHJEPSOQGS-UHFFFAOYSA-N
XLogP5.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.48
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(6-phenylmethoxyheptyl)pyrimidin-5-yl]phenyl] acetate
CID 139657535
[4-[5-(4-phenylmethoxypentyl)pyrimidin-2-yl]phenyl] acetate
CID 139657406
[4-[5-(7-phenylmethoxyoctyl)pyrimidin-2-yl]phenyl] acetate
CID 139657658
7-[4-(4-acetyloxyphenyl)phenyl]heptan-2-yl benzoate
CID 139657519
[4-(4-phenylbutan-2-ylcarbamoyl)phenyl] acetate
CID 3865423
1-decyl-4-[4-(4-phenylmethoxypentyl)phenyl]benzene
CID 139657430
(4S)-4-phenylmethoxypentan-2-one
CID 13214355
(4-acetyloxyphenyl)methyl-triphenylphosphanium
CID 71340260
(2R)-2-[(4-phenylphenyl)methoxy]propanoic acid
CID 104875216
[4-[(3R)-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]phenyl] acetate;hydrochloride
CID 70590910
[4-[(3S)-3-aminopentyl]phenyl] acetate
CID 70393777
benzyl 4-acetyloxybenzoate
CID 734064

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-phenylmethoxybutyl)phenyl]phenyl] acetate?
The IUPAC name of [4-[4-(3-phenylmethoxybutyl)phenyl]phenyl] acetate (CID 139657351) is [4-[4-(3-phenylmethoxybutyl)phenyl]phenyl] acetate.
What is the SMILES notation for [4-[4-(3-phenylmethoxybutyl)phenyl]phenyl] acetate?
The canonical SMILES for [4-[4-(3-phenylmethoxybutyl)phenyl]phenyl] acetate is CC(=O)Oc1ccc(-c2ccc(CCC(C)OCc3ccccc3)cc2)cc1.
What is the InChIKey of [4-[4-(3-phenylmethoxybutyl)phenyl]phenyl] acetate?
The InChIKey is DTZVKHJEPSOQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O3/c1-19(27-18-22-6-4-3-5-7-22)8-9-21-10-12-23(13-11-21)24-14-16-25(17-15-24)28-20(2)26/h3-7,10-17,19H,8-9,18H2,1-2H3.
What are the key properties of [4-[4-(3-phenylmethoxybutyl)phenyl]phenyl] acetate?
[4-[4-(3-phenylmethoxybutyl)phenyl]phenyl] acetate has a molecular weight of 374.48 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3-phenylmethoxybutyl)phenyl]phenyl] acetate is sourced from PubChem (CID 139657351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).