[4-(4-oxo-4-phenylmethoxybutyl)phenyl] benzoate

C24H22O4 — CID 141435964

IUPAC[4-(4-oxo-4-phenylmethoxybutyl)phenyl] benzoate
SMILESO=C(CCCc1ccc(OC(=O)c2ccccc2)cc1)OCc1ccccc1
InChIInChI=1S/C24H22O4/c25-23(27-18-20-8-3-1-4-9-20)13-7-10-19-14-16-22(17-15-19)28-24(26)21-11-5-2-6-12-21/h1-6,8-9,11-12,14-17H,7,10,13,18H2
InChIKeyUPNPHIQRSDACGJ-UHFFFAOYSA-N
MW374.44 g/mol
LogP4.97
Rot. Bonds8

About [4-(4-oxo-4-phenylmethoxybutyl)phenyl] benzoate

[4-(4-oxo-4-phenylmethoxybutyl)phenyl] benzoate (PubChem CID 141435964) has the molecular formula C24H22O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is [4-(4-oxo-4-phenylmethoxybutyl)phenyl] benzoate.

Molecular Properties

Compound Name[4-(4-oxo-4-phenylmethoxybutyl)phenyl] benzoate
PubChem CID141435964
Molecular FormulaC24H22O4
Molecular Weight374.44 g/mol
Exact Mass374.15
IUPAC Name[4-(4-oxo-4-phenylmethoxybutyl)phenyl] benzoate
SMILESO=C(CCCc1ccc(OC(=O)c2ccccc2)cc1)OCc1ccccc1
InChIInChI=1S/C24H22O4/c25-23(27-18-20-8-3-1-4-9-20)13-7-10-19-14-16-22(17-15-19)28-24(26)21-11-5-2-6-12-21/h1-6,8-9,11-12,14-17H,7,10,13,18H2
InChIKeyUPNPHIQRSDACGJ-UHFFFAOYSA-N
XLogP4.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-phenylbutanoate
CID 11961623
4-(4-oxo-4-phenylmethoxybutyl)benzoic acid
CID 101218136
(4-hydroxyphenyl) 4-phenylbutanoate
CID 66680445
benzyl 4-(12-bromododecanoyloxy)benzoate
CID 139781199
benzyl 4-[4-(4-methoxyphenyl)butanoyl]benzoate
CID 166440320
(4-methoxyphenyl)methyl 3-phenylpropanoate
CID 23201626
(4-phenylmethoxycarbonylphenyl) 4-phenylbenzoate
CID 19181931
azane;benzyl 3-phenylpropanoate
CID 175136325
benzyl 3-[4-(trifluoromethoxy)phenyl]propanoate
CID 145346373
(4-ethenylphenyl)methyl 5-phenylpentanoate
CID 102362530
benzyl 4-tridecanoyloxybenzoate
CID 22002898
benzyl benzoate
CID 2345

Frequently Asked Questions

What is the IUPAC name of [4-(4-oxo-4-phenylmethoxybutyl)phenyl] benzoate?
The IUPAC name of [4-(4-oxo-4-phenylmethoxybutyl)phenyl] benzoate (CID 141435964) is [4-(4-oxo-4-phenylmethoxybutyl)phenyl] benzoate.
What is the SMILES notation for [4-(4-oxo-4-phenylmethoxybutyl)phenyl] benzoate?
The canonical SMILES for [4-(4-oxo-4-phenylmethoxybutyl)phenyl] benzoate is O=C(CCCc1ccc(OC(=O)c2ccccc2)cc1)OCc1ccccc1.
What is the InChIKey of [4-(4-oxo-4-phenylmethoxybutyl)phenyl] benzoate?
The InChIKey is UPNPHIQRSDACGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O4/c25-23(27-18-20-8-3-1-4-9-20)13-7-10-19-14-16-22(17-15-19)28-24(26)21-11-5-2-6-12-21/h1-6,8-9,11-12,14-17H,7,10,13,18H2.
What are the key properties of [4-(4-oxo-4-phenylmethoxybutyl)phenyl] benzoate?
[4-(4-oxo-4-phenylmethoxybutyl)phenyl] benzoate has a molecular weight of 374.44 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-oxo-4-phenylmethoxybutyl)phenyl] benzoate is sourced from PubChem (CID 141435964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).