(1,5-diacetyl-6-benzoyloxynaphthalen-2-yl) benzoate

C28H20O6 — CID 571452

IUPAC(1,5-diacetyl-6-benzoyloxynaphthalen-2-yl) benzoate
SMILESCC(=O)c1c(OC(=O)c2ccccc2)ccc2c(C(C)=O)c(OC(=O)c3ccccc3)ccc12
InChIInChI=1S/C28H20O6/c1-17(29)25-21-13-16-24(34-28(32)20-11-7-4-8-12-20)26(18(2)30)22(21)14-15-23(25)33-27(31)19-9-5-3-6-10-19/h3-16H,1-2H3
InChIKeyKTUZVXLKDZKFNR-UHFFFAOYSA-N
MW452.46 g/mol
LogP5.68
Rot. Bonds6

About (1,5-diacetyl-6-benzoyloxynaphthalen-2-yl) benzoate

(1,5-diacetyl-6-benzoyloxynaphthalen-2-yl) benzoate (PubChem CID 571452) has the molecular formula C28H20O6 and a molecular weight of 452.46 g/mol. Its IUPAC name is (1,5-diacetyl-6-benzoyloxynaphthalen-2-yl) benzoate.

Molecular Properties

Compound Name(1,5-diacetyl-6-benzoyloxynaphthalen-2-yl) benzoate
PubChem CID571452
Molecular FormulaC28H20O6
Molecular Weight452.46 g/mol
Exact Mass452.13
IUPAC Name(1,5-diacetyl-6-benzoyloxynaphthalen-2-yl) benzoate
SMILESCC(=O)c1c(OC(=O)c2ccccc2)ccc2c(C(C)=O)c(OC(=O)c3ccccc3)ccc12
InChIInChI=1S/C28H20O6/c1-17(29)25-21-13-16-24(34-28(32)20-11-7-4-8-12-20)26(18(2)30)22(21)14-15-23(25)33-27(31)19-9-5-3-6-10-19/h3-16H,1-2H3
InChIKeyKTUZVXLKDZKFNR-UHFFFAOYSA-N
XLogP5.68
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.46
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-acetyl-3-methoxyphenyl) benzoate
CID 14572161
(1,8-dibenzoyl-7-benzoyloxynaphthalen-2-yl) benzoate
CID 139084342
(2-acetyl-4-ethylphenyl) benzoate
CID 11832389
(2-acetyl-3-iodo-5,6-dimethoxyphenyl) benzoate
CID 102303506
(6-acetyl-2,3-dimethoxyphenyl) benzoate
CID 118066026
[4-acetyl-5-benzoyloxy-2-(3-methylbut-2-enyl)-3-(2-methylprop-1-enoxy)phenyl] benzoate
CID 11123917
(4-methylsulfanylnaphthalen-1-yl) benzoate
CID 91703997
(2-acetyl-3-methoxyphenyl) 4-methylbenzoate
CID 10334058
bis(1-benzoyl-7-methoxynaphthalen-2-yl) benzene-1,4-dicarboxylate
CID 139085404
(6-hydroxy-1-methylnaphthalen-2-yl) benzoate
CID 174705353
diphenyl 3,6-bis[(4-methoxybenzoyl)oxy]benzene-1,2-dicarboxylate
CID 144750320
[2-(2-oxopropoxy)phenyl] benzoate
CID 2142046

Frequently Asked Questions

What is the IUPAC name of (1,5-diacetyl-6-benzoyloxynaphthalen-2-yl) benzoate?
The IUPAC name of (1,5-diacetyl-6-benzoyloxynaphthalen-2-yl) benzoate (CID 571452) is (1,5-diacetyl-6-benzoyloxynaphthalen-2-yl) benzoate.
What is the SMILES notation for (1,5-diacetyl-6-benzoyloxynaphthalen-2-yl) benzoate?
The canonical SMILES for (1,5-diacetyl-6-benzoyloxynaphthalen-2-yl) benzoate is CC(=O)c1c(OC(=O)c2ccccc2)ccc2c(C(C)=O)c(OC(=O)c3ccccc3)ccc12.
What is the InChIKey of (1,5-diacetyl-6-benzoyloxynaphthalen-2-yl) benzoate?
The InChIKey is KTUZVXLKDZKFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20O6/c1-17(29)25-21-13-16-24(34-28(32)20-11-7-4-8-12-20)26(18(2)30)22(21)14-15-23(25)33-27(31)19-9-5-3-6-10-19/h3-16H,1-2H3.
What are the key properties of (1,5-diacetyl-6-benzoyloxynaphthalen-2-yl) benzoate?
(1,5-diacetyl-6-benzoyloxynaphthalen-2-yl) benzoate has a molecular weight of 452.46 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5-diacetyl-6-benzoyloxynaphthalen-2-yl) benzoate is sourced from PubChem (CID 571452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).