[2-[[2-acetyloxy-3-[bis(2-acetyloxyphenyl)methyl]phenyl]-(2-acetyloxyphenyl)methyl]phenyl] acetate

C42H36O10 — CID 59317424

IUPAC[2-[[2-acetyloxy-3-[bis(2-acetyloxyphenyl)methyl]phenyl]-(2-acetyloxyphenyl)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(c1ccccc1OC(C)=O)c1cccc(C(c2ccccc2OC(C)=O)c2ccccc2OC(C)=O)c1OC(C)=O
InChIInChI=1S/C42H36O10/c1-25(43)48-36-21-10-6-15-30(36)40(31-16-7-11-22-37(31)49-26(2)44)34-19-14-20-35(42(34)52-29(5)47)41(32-17-8-12-23-38(32)50-27(3)45)33-18-9-13-24-39(33)51-28(4)46/h6-24,40-41H,1-5H3
InChIKeyLUMNTWNOZTVSCT-UHFFFAOYSA-N
MW700.74 g/mol
LogP7.67
Rot. Bonds11

About [2-[[2-acetyloxy-3-[bis(2-acetyloxyphenyl)methyl]phenyl]-(2-acetyloxyphenyl)methyl]phenyl] acetate

[2-[[2-acetyloxy-3-[bis(2-acetyloxyphenyl)methyl]phenyl]-(2-acetyloxyphenyl)methyl]phenyl] acetate (PubChem CID 59317424) has the molecular formula C42H36O10 and a molecular weight of 700.74 g/mol. Its IUPAC name is [2-[[2-acetyloxy-3-[bis(2-acetyloxyphenyl)methyl]phenyl]-(2-acetyloxyphenyl)methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[[2-acetyloxy-3-[bis(2-acetyloxyphenyl)methyl]phenyl]-(2-acetyloxyphenyl)methyl]phenyl] acetate
PubChem CID59317424
Molecular FormulaC42H36O10
Molecular Weight700.74 g/mol
Exact Mass700.23
IUPAC Name[2-[[2-acetyloxy-3-[bis(2-acetyloxyphenyl)methyl]phenyl]-(2-acetyloxyphenyl)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(c1ccccc1OC(C)=O)c1cccc(C(c2ccccc2OC(C)=O)c2ccccc2OC(C)=O)c1OC(C)=O
InChIInChI=1S/C42H36O10/c1-25(43)48-36-21-10-6-15-30(36)40(31-16-7-11-22-37(31)49-26(2)44)34-19-14-20-35(42(34)52-29(5)47)41(32-17-8-12-23-38(32)50-27(3)45)33-18-9-13-24-39(33)51-28(4)46/h6-24,40-41H,1-5H3
InChIKeyLUMNTWNOZTVSCT-UHFFFAOYSA-N
XLogP7.67
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.74
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2-acetyloxyphenyl) 2-(2,6-dihydroxyphenyl)acetate
CID 141429997
(2,6-dihydroxyphenyl) acetate
CID 19910305
triphenylen-1-yl acetate
CID 87276472
(2-acetyloxy-3-methoxyphenyl) acetate
CID 11564821
[2-[1-[1-(2-acetyloxyphenyl)prop-2-enylsulfanyl]prop-2-enyl]phenyl] acetate
CID 70247205
(2-acetyloxy-3-fluorophenyl) acetate
CID 540078
[2,6-bis(2-propan-2-ylphenyl)phenyl] acetate
CID 101088092
[2-(1-sulfanylprop-2-ynyl)phenyl] acetate
CID 22675962
(2-butan-2-yl-6-propan-2-ylphenyl) acetate
CID 172616842
(2,3-diethoxyphenyl) acetate
CID 19833387
[2,3-di(propan-2-yloxy)phenyl] acetate
CID 19833391
2,6-diacetyloxybenzoic acid
CID 10007406

Frequently Asked Questions

What is the IUPAC name of [2-[[2-acetyloxy-3-[bis(2-acetyloxyphenyl)methyl]phenyl]-(2-acetyloxyphenyl)methyl]phenyl] acetate?
The IUPAC name of [2-[[2-acetyloxy-3-[bis(2-acetyloxyphenyl)methyl]phenyl]-(2-acetyloxyphenyl)methyl]phenyl] acetate (CID 59317424) is [2-[[2-acetyloxy-3-[bis(2-acetyloxyphenyl)methyl]phenyl]-(2-acetyloxyphenyl)methyl]phenyl] acetate.
What is the SMILES notation for [2-[[2-acetyloxy-3-[bis(2-acetyloxyphenyl)methyl]phenyl]-(2-acetyloxyphenyl)methyl]phenyl] acetate?
The canonical SMILES for [2-[[2-acetyloxy-3-[bis(2-acetyloxyphenyl)methyl]phenyl]-(2-acetyloxyphenyl)methyl]phenyl] acetate is CC(=O)Oc1ccccc1C(c1ccccc1OC(C)=O)c1cccc(C(c2ccccc2OC(C)=O)c2ccccc2OC(C)=O)c1OC(C)=O.
What is the InChIKey of [2-[[2-acetyloxy-3-[bis(2-acetyloxyphenyl)methyl]phenyl]-(2-acetyloxyphenyl)methyl]phenyl] acetate?
The InChIKey is LUMNTWNOZTVSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36O10/c1-25(43)48-36-21-10-6-15-30(36)40(31-16-7-11-22-37(31)49-26(2)44)34-19-14-20-35(42(34)52-29(5)47)41(32-17-8-12-23-38(32)50-27(3)45)33-18-9-13-24-39(33)51-28(4)46/h6-24,40-41H,1-5H3.
What are the key properties of [2-[[2-acetyloxy-3-[bis(2-acetyloxyphenyl)methyl]phenyl]-(2-acetyloxyphenyl)methyl]phenyl] acetate?
[2-[[2-acetyloxy-3-[bis(2-acetyloxyphenyl)methyl]phenyl]-(2-acetyloxyphenyl)methyl]phenyl] acetate has a molecular weight of 700.74 g/mol, XLogP of 7.67, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-acetyloxy-3-[bis(2-acetyloxyphenyl)methyl]phenyl]-(2-acetyloxyphenyl)methyl]phenyl] acetate is sourced from PubChem (CID 59317424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).