[4-[4-(4-hydroxybenzoyl)oxybenzoyl]phenyl] 4-hydroxybenzoate

C27H18O7 — CID 121312948

IUPAC[4-[4-(4-hydroxybenzoyl)oxybenzoyl]phenyl] 4-hydroxybenzoate
SMILESO=C(Oc1ccc(C(=O)c2ccc(OC(=O)c3ccc(O)cc3)cc2)cc1)c1ccc(O)cc1
InChIInChI=1S/C27H18O7/c28-21-9-1-19(2-10-21)26(31)33-23-13-5-17(6-14-23)25(30)18-7-15-24(16-8-18)34-27(32)20-3-11-22(29)12-4-20/h1-16,28-29H
InChIKeyXWTCGXJBPIYMRX-UHFFFAOYSA-N
MW454.43 g/mol
LogP4.77
Rot. Bonds6

About [4-[4-(4-hydroxybenzoyl)oxybenzoyl]phenyl] 4-hydroxybenzoate

[4-[4-(4-hydroxybenzoyl)oxybenzoyl]phenyl] 4-hydroxybenzoate (PubChem CID 121312948) has the molecular formula C27H18O7 and a molecular weight of 454.43 g/mol. Its IUPAC name is [4-[4-(4-hydroxybenzoyl)oxybenzoyl]phenyl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[4-[4-(4-hydroxybenzoyl)oxybenzoyl]phenyl] 4-hydroxybenzoate
PubChem CID121312948
Molecular FormulaC27H18O7
Molecular Weight454.43 g/mol
Exact Mass454.11
IUPAC Name[4-[4-(4-hydroxybenzoyl)oxybenzoyl]phenyl] 4-hydroxybenzoate
SMILESO=C(Oc1ccc(C(=O)c2ccc(OC(=O)c3ccc(O)cc3)cc2)cc1)c1ccc(O)cc1
InChIInChI=1S/C27H18O7/c28-21-9-1-19(2-10-21)26(31)33-23-13-5-17(6-14-23)25(30)18-7-15-24(16-8-18)34-27(32)20-3-11-22(29)12-4-20/h1-16,28-29H
InChIKeyXWTCGXJBPIYMRX-UHFFFAOYSA-N
XLogP4.77
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.43
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-hydroxyphenyl) 4-carboxyoxybenzoate
CID 126668327
(4-methoxyphenyl) 4-hydroxybenzoate
CID 578384
[4-(4-acetyloxyphenyl)phenyl] 4-hydroxybenzoate
CID 143452404
4-(4-carboxyphenoxy)carbonylbenzoic acid;4-(4-hydroxyphenyl)phenol
CID 69279827
(4-hydroxyphenyl) 4-(4-methoxyphenyl)benzoate
CID 154936541
(4-aminophenyl) 4-(4-hydroxyphenyl)benzoate
CID 54018499
(6-hydroxynaphthalen-2-yl) 4-hydroxybenzoate
CID 70557557
[4-(4-hydroxybenzoyl)phenyl] N-methylcarbamate
CID 117058910
(4-hydroxyphenyl) 4-propoxybenzoate
CID 22925850
[4-(4-hydroxybenzoyl)phenyl] hypoiodite
CID 142136796
(4-hydroxyphenyl)-phenylmethanone;phenyl hydrogen carbonate
CID 118078754
[4-[(4-hydroxyphenyl)iminomethyl]phenyl] 4-hydroxybenzoate
CID 102453857

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-hydroxybenzoyl)oxybenzoyl]phenyl] 4-hydroxybenzoate?
The IUPAC name of [4-[4-(4-hydroxybenzoyl)oxybenzoyl]phenyl] 4-hydroxybenzoate (CID 121312948) is [4-[4-(4-hydroxybenzoyl)oxybenzoyl]phenyl] 4-hydroxybenzoate.
What is the SMILES notation for [4-[4-(4-hydroxybenzoyl)oxybenzoyl]phenyl] 4-hydroxybenzoate?
The canonical SMILES for [4-[4-(4-hydroxybenzoyl)oxybenzoyl]phenyl] 4-hydroxybenzoate is O=C(Oc1ccc(C(=O)c2ccc(OC(=O)c3ccc(O)cc3)cc2)cc1)c1ccc(O)cc1.
What is the InChIKey of [4-[4-(4-hydroxybenzoyl)oxybenzoyl]phenyl] 4-hydroxybenzoate?
The InChIKey is XWTCGXJBPIYMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18O7/c28-21-9-1-19(2-10-21)26(31)33-23-13-5-17(6-14-23)25(30)18-7-15-24(16-8-18)34-27(32)20-3-11-22(29)12-4-20/h1-16,28-29H.
What are the key properties of [4-[4-(4-hydroxybenzoyl)oxybenzoyl]phenyl] 4-hydroxybenzoate?
[4-[4-(4-hydroxybenzoyl)oxybenzoyl]phenyl] 4-hydroxybenzoate has a molecular weight of 454.43 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-hydroxybenzoyl)oxybenzoyl]phenyl] 4-hydroxybenzoate is sourced from PubChem (CID 121312948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).