[4-benzoyloxy-3-(3-hydroxy-1-phenylpropyl)phenyl] benzoate

C29H24O5 — CID 139729884

IUPAC[4-benzoyloxy-3-(3-hydroxy-1-phenylpropyl)phenyl] benzoate
SMILESO=C(Oc1ccc(OC(=O)c2ccccc2)c(C(CCO)c2ccccc2)c1)c1ccccc1
InChIInChI=1S/C29H24O5/c30-19-18-25(21-10-4-1-5-11-21)26-20-24(33-28(31)22-12-6-2-7-13-22)16-17-27(26)34-29(32)23-14-8-3-9-15-23/h1-17,20,25,30H,18-19H2
InChIKeyPQKWCDBIFRUCBO-UHFFFAOYSA-N
MW452.51 g/mol
LogP5.64
Rot. Bonds8

About [4-benzoyloxy-3-(3-hydroxy-1-phenylpropyl)phenyl] benzoate

[4-benzoyloxy-3-(3-hydroxy-1-phenylpropyl)phenyl] benzoate (PubChem CID 139729884) has the molecular formula C29H24O5 and a molecular weight of 452.51 g/mol. Its IUPAC name is [4-benzoyloxy-3-(3-hydroxy-1-phenylpropyl)phenyl] benzoate.

Molecular Properties

Compound Name[4-benzoyloxy-3-(3-hydroxy-1-phenylpropyl)phenyl] benzoate
PubChem CID139729884
Molecular FormulaC29H24O5
Molecular Weight452.51 g/mol
Exact Mass452.16
IUPAC Name[4-benzoyloxy-3-(3-hydroxy-1-phenylpropyl)phenyl] benzoate
SMILESO=C(Oc1ccc(OC(=O)c2ccccc2)c(C(CCO)c2ccccc2)c1)c1ccccc1
InChIInChI=1S/C29H24O5/c30-19-18-25(21-10-4-1-5-11-21)26-20-24(33-28(31)22-12-6-2-7-13-22)16-17-27(26)34-29(32)23-14-8-3-9-15-23/h1-17,20,25,30H,18-19H2
InChIKeyPQKWCDBIFRUCBO-UHFFFAOYSA-N
XLogP5.64
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-benzoyloxy-3-bromophenyl) benzoate
CID 1103889
[4-benzoyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl benzoate;hydrochloride
CID 159684512
(3R)-3-(5-ethyl-2-methoxyphenyl)-3-phenylpropan-1-ol
CID 66730972
(4-benzoyloxy-2-methylphenyl) 4-hydroxybenzoate
CID 89390989
(3-benzoyloxy-4-chlorophenyl) benzoate
CID 102086549
(3-acetyloxy-4-iodophenyl) benzoate
CID 139721003
[3-[2-[4-(2,2-dimethylpropanoyloxy)benzoyl]oxy-5-[[4-(2,2-dimethylpropanoyloxy)benzoyl]oxymethyl]phenyl]-3-phenylpropyl]-di(propan-2-yl)azanium
CID 20760557
methyl 4-hydroxy-3-[(1R)-3-hydroxy-1-phenylpropyl]benzoate
CID 121230691
5-O-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 1-O-[3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] pentanedioate
CID 10306018
(3-amino-4-methoxyphenyl) benzoate
CID 59041635
bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
CID 4643274
[4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate
CID 14669952

Frequently Asked Questions

What is the IUPAC name of [4-benzoyloxy-3-(3-hydroxy-1-phenylpropyl)phenyl] benzoate?
The IUPAC name of [4-benzoyloxy-3-(3-hydroxy-1-phenylpropyl)phenyl] benzoate (CID 139729884) is [4-benzoyloxy-3-(3-hydroxy-1-phenylpropyl)phenyl] benzoate.
What is the SMILES notation for [4-benzoyloxy-3-(3-hydroxy-1-phenylpropyl)phenyl] benzoate?
The canonical SMILES for [4-benzoyloxy-3-(3-hydroxy-1-phenylpropyl)phenyl] benzoate is O=C(Oc1ccc(OC(=O)c2ccccc2)c(C(CCO)c2ccccc2)c1)c1ccccc1.
What is the InChIKey of [4-benzoyloxy-3-(3-hydroxy-1-phenylpropyl)phenyl] benzoate?
The InChIKey is PQKWCDBIFRUCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24O5/c30-19-18-25(21-10-4-1-5-11-21)26-20-24(33-28(31)22-12-6-2-7-13-22)16-17-27(26)34-29(32)23-14-8-3-9-15-23/h1-17,20,25,30H,18-19H2.
What are the key properties of [4-benzoyloxy-3-(3-hydroxy-1-phenylpropyl)phenyl] benzoate?
[4-benzoyloxy-3-(3-hydroxy-1-phenylpropyl)phenyl] benzoate has a molecular weight of 452.51 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-benzoyloxy-3-(3-hydroxy-1-phenylpropyl)phenyl] benzoate is sourced from PubChem (CID 139729884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).