[3,5-bis[(3,4,5-trimethylbenzoyl)oxy]phenyl] 3,4,5-trimethylbenzoate

C36H36O6 — CID 54311853

IUPAC[3,5-bis[(3,4,5-trimethylbenzoyl)oxy]phenyl] 3,4,5-trimethylbenzoate
SMILESCc1cc(C(=O)Oc2cc(OC(=O)c3cc(C)c(C)c(C)c3)cc(OC(=O)c3cc(C)c(C)c(C)c3)c2)cc(C)c1C
InChIInChI=1S/C36H36O6/c1-19-10-28(11-20(2)25(19)7)34(37)40-31-16-32(41-35(38)29-12-21(3)26(8)22(4)13-29)18-33(17-31)42-36(39)30-14-23(5)27(9)24(6)15-30/h10-18H,1-9H3
InChIKeySLLMOUXSFHTMMW-UHFFFAOYSA-N
MW564.68 g/mol
LogP8.12
Rot. Bonds6

About [3,5-bis[(3,4,5-trimethylbenzoyl)oxy]phenyl] 3,4,5-trimethylbenzoate

[3,5-bis[(3,4,5-trimethylbenzoyl)oxy]phenyl] 3,4,5-trimethylbenzoate (PubChem CID 54311853) has the molecular formula C36H36O6 and a molecular weight of 564.68 g/mol. Its IUPAC name is [3,5-bis[(3,4,5-trimethylbenzoyl)oxy]phenyl] 3,4,5-trimethylbenzoate.

Molecular Properties

Compound Name[3,5-bis[(3,4,5-trimethylbenzoyl)oxy]phenyl] 3,4,5-trimethylbenzoate
PubChem CID54311853
Molecular FormulaC36H36O6
Molecular Weight564.68 g/mol
Exact Mass564.25
IUPAC Name[3,5-bis[(3,4,5-trimethylbenzoyl)oxy]phenyl] 3,4,5-trimethylbenzoate
SMILESCc1cc(C(=O)Oc2cc(OC(=O)c3cc(C)c(C)c(C)c3)cc(OC(=O)c3cc(C)c(C)c(C)c3)c2)cc(C)c1C
InChIInChI=1S/C36H36O6/c1-19-10-28(11-20(2)25(19)7)34(37)40-31-16-32(41-35(38)29-12-21(3)26(8)22(4)13-29)18-33(17-31)42-36(39)30-14-23(5)27(9)24(6)15-30/h10-18H,1-9H3
InChIKeySLLMOUXSFHTMMW-UHFFFAOYSA-N
XLogP8.12
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.68
LogP ≤ 58.12
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

(3-methoxy-5-methylphenyl) 3,5-dimethoxybenzoate
CID 596736
[4-[10,15,20-tris[4-(3,4,5-trimethylbenzoyl)oxyphenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl] 3,4,5-trimethylbenzoate
CID 90839175
tris(4-methylphenyl) benzene-1,3,5-tricarboxylate
CID 54080093
[3,5-bis[(3,4,5-trimethoxybenzoyl)oxy]phenyl] 3,4,5-trimethoxybenzoate
CID 67989294
[3-(3,5-dihydroxybenzoyl)oxy-5-(4-methylphenoxy)carbonylphenyl] 3,5-dihydroxybenzoate
CID 58912231
methyl 3,5-diacetyloxybenzoate
CID 7474700
[5-[5-[5-[5-[5-(2,3-dihydroxy-5-methoxycarbonylphenoxy)carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenyl] 3,4-dihydroxy-5-methylbenzoate;[5-[5-[5-[5-(2,3-dihydroxy-5-methoxycarbonylphenoxy)carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenyl] 3,5-dihydroxy-4-methylbenzoate;[5-[5-[5-(2,3-dihydroxy-5-methoxycarbonylphenoxy)carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenyl] 3,4-dihydroxy-5-methylbenzoate;[5-[5-(2,3-dihydroxy-5-methoxycarbonylphenoxy)carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenyl] 3,5-dihydroxy-4-methylbenzoate;[5-(2,3-dihydroxy-5-methoxycarbonylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3,4-dihydroxy-5-methylbenzoate;(2,3-dihydroxy-5-methoxycarbonylphenyl) 3,5-dihydroxy-4-methylbenzoate;methyl 3,4-dihydroxy-5-methylbenzoate
CID 160831420
[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3,4,5-trimethylbenzoate
CID 58252772
(4-methylphenyl) 3,4-difluoro-5-methylbenzoate
CID 89257657
(3,4,5-trimethylphenyl) 2-fluoro-4-methylbenzoate
CID 20683321
[5-[5-[5-[5-[5-(2,3-dihydroxy-5-methoxycarbonylphenoxy)carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenyl] 3,4-dihydroxy-5-methylbenzoate;[5-[5-[5-[5-(2,3-dihydroxy-5-methoxycarbonylphenoxy)carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenyl] 3,5-dihydroxy-4-methylbenzoate;[5-[5-[5-(2,3-dihydroxy-5-methoxycarbonylphenoxy)carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenoxy]carbonyl-3-hydroxy-2-methylphenyl] 3,4-dihydroxy-5-methylbenzoate;[5-[5-(2,3-dihydroxy-5-methoxycarbonylphenoxy)carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenyl] 3,5-dihydroxy-4-methylbenzoate;[5-(2,3-dihydroxy-5-methoxycarbonylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3,4-dihydroxy-5-methylbenzoate;(2,3-dihydroxy-5-methoxycarbonylphenyl) 3,4,5-trihydroxybenzoate;methyl 3,4-dihydroxy-5-methylbenzoate
CID 163841413
5-O-methyl 1-O,3-O-diphenyl benzene-1,3,5-tricarboxylate
CID 71365622

Frequently Asked Questions

What is the IUPAC name of [3,5-bis[(3,4,5-trimethylbenzoyl)oxy]phenyl] 3,4,5-trimethylbenzoate?
The IUPAC name of [3,5-bis[(3,4,5-trimethylbenzoyl)oxy]phenyl] 3,4,5-trimethylbenzoate (CID 54311853) is [3,5-bis[(3,4,5-trimethylbenzoyl)oxy]phenyl] 3,4,5-trimethylbenzoate.
What is the SMILES notation for [3,5-bis[(3,4,5-trimethylbenzoyl)oxy]phenyl] 3,4,5-trimethylbenzoate?
The canonical SMILES for [3,5-bis[(3,4,5-trimethylbenzoyl)oxy]phenyl] 3,4,5-trimethylbenzoate is Cc1cc(C(=O)Oc2cc(OC(=O)c3cc(C)c(C)c(C)c3)cc(OC(=O)c3cc(C)c(C)c(C)c3)c2)cc(C)c1C.
What is the InChIKey of [3,5-bis[(3,4,5-trimethylbenzoyl)oxy]phenyl] 3,4,5-trimethylbenzoate?
The InChIKey is SLLMOUXSFHTMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36O6/c1-19-10-28(11-20(2)25(19)7)34(37)40-31-16-32(41-35(38)29-12-21(3)26(8)22(4)13-29)18-33(17-31)42-36(39)30-14-23(5)27(9)24(6)15-30/h10-18H,1-9H3.
What are the key properties of [3,5-bis[(3,4,5-trimethylbenzoyl)oxy]phenyl] 3,4,5-trimethylbenzoate?
[3,5-bis[(3,4,5-trimethylbenzoyl)oxy]phenyl] 3,4,5-trimethylbenzoate has a molecular weight of 564.68 g/mol, XLogP of 8.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[(3,4,5-trimethylbenzoyl)oxy]phenyl] 3,4,5-trimethylbenzoate is sourced from PubChem (CID 54311853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).