[3,5-bis[[4-(2-methylpropanoyloxy)benzoyl]oxy]phenyl] 4-(2-methylpropanoyloxy)benzoate

C39H36O12 — CID 118041943

IUPAC[3,5-bis[[4-(2-methylpropanoyloxy)benzoyl]oxy]phenyl] 4-(2-methylpropanoyloxy)benzoate
SMILESCC(C)C(=O)Oc1ccc(C(=O)Oc2cc(OC(=O)c3ccc(OC(=O)C(C)C)cc3)cc(OC(=O)c3ccc(OC(=O)C(C)C)cc3)c2)cc1
InChIInChI=1S/C39H36O12/c1-22(2)34(40)46-28-13-7-25(8-14-28)37(43)49-31-19-32(50-38(44)26-9-15-29(16-10-26)47-35(41)23(3)4)21-33(20-31)51-39(45)27-11-17-30(18-12-27)48-36(42)24(5)6/h7-24H,1-6H3
InChIKeyHZIRIOULPIPIBM-UHFFFAOYSA-N
MW696.71 g/mol
LogP7.03
Rot. Bonds12

About [3,5-bis[[4-(2-methylpropanoyloxy)benzoyl]oxy]phenyl] 4-(2-methylpropanoyloxy)benzoate

[3,5-bis[[4-(2-methylpropanoyloxy)benzoyl]oxy]phenyl] 4-(2-methylpropanoyloxy)benzoate (PubChem CID 118041943) has the molecular formula C39H36O12 and a molecular weight of 696.71 g/mol. Its IUPAC name is [3,5-bis[[4-(2-methylpropanoyloxy)benzoyl]oxy]phenyl] 4-(2-methylpropanoyloxy)benzoate.

Molecular Properties

Compound Name[3,5-bis[[4-(2-methylpropanoyloxy)benzoyl]oxy]phenyl] 4-(2-methylpropanoyloxy)benzoate
PubChem CID118041943
Molecular FormulaC39H36O12
Molecular Weight696.71 g/mol
Exact Mass696.22
IUPAC Name[3,5-bis[[4-(2-methylpropanoyloxy)benzoyl]oxy]phenyl] 4-(2-methylpropanoyloxy)benzoate
SMILESCC(C)C(=O)Oc1ccc(C(=O)Oc2cc(OC(=O)c3ccc(OC(=O)C(C)C)cc3)cc(OC(=O)c3ccc(OC(=O)C(C)C)cc3)c2)cc1
InChIInChI=1S/C39H36O12/c1-22(2)34(40)46-28-13-7-25(8-14-28)37(43)49-31-19-32(50-38(44)26-9-15-29(16-10-26)47-35(41)23(3)4)21-33(20-31)51-39(45)27-11-17-30(18-12-27)48-36(42)24(5)6/h7-24H,1-6H3
InChIKeyHZIRIOULPIPIBM-UHFFFAOYSA-N
XLogP7.03
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.71
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate
CID 23341009
(4-propanoylphenyl) 2-methylpropanoate
CID 19170731
[4-(4-methoxycarbonyloxybenzoyl)oxyphenyl] 4-methoxycarbonyloxybenzoate
CID 54385395
(4-propan-2-ylphenyl) 2-methylpropanoate
CID 122674718
(4-aminophenyl) 2-methylpropanoate;hydrochloride
CID 174366284
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
[7-(2-methylpropanoyloxy)naphthalen-2-yl] 2-methylpropanoate
CID 4011744
[4-(2-methylpropanoyloxy)phenyl] 4-[(6-prop-1-ynylnaphthalen-2-yl)methoxy]benzoate
CID 20645819
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
1-O-methyl 4-O-[4-(4-propan-2-yloxycarbonylbenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
CID 142623829
4-(4-propan-2-yloxybenzoyl)oxybenzoic acid
CID 54854478
propan-2-yl 4-benzoyloxybenzoate
CID 17160844

Frequently Asked Questions

What is the IUPAC name of [3,5-bis[[4-(2-methylpropanoyloxy)benzoyl]oxy]phenyl] 4-(2-methylpropanoyloxy)benzoate?
The IUPAC name of [3,5-bis[[4-(2-methylpropanoyloxy)benzoyl]oxy]phenyl] 4-(2-methylpropanoyloxy)benzoate (CID 118041943) is [3,5-bis[[4-(2-methylpropanoyloxy)benzoyl]oxy]phenyl] 4-(2-methylpropanoyloxy)benzoate.
What is the SMILES notation for [3,5-bis[[4-(2-methylpropanoyloxy)benzoyl]oxy]phenyl] 4-(2-methylpropanoyloxy)benzoate?
The canonical SMILES for [3,5-bis[[4-(2-methylpropanoyloxy)benzoyl]oxy]phenyl] 4-(2-methylpropanoyloxy)benzoate is CC(C)C(=O)Oc1ccc(C(=O)Oc2cc(OC(=O)c3ccc(OC(=O)C(C)C)cc3)cc(OC(=O)c3ccc(OC(=O)C(C)C)cc3)c2)cc1.
What is the InChIKey of [3,5-bis[[4-(2-methylpropanoyloxy)benzoyl]oxy]phenyl] 4-(2-methylpropanoyloxy)benzoate?
The InChIKey is HZIRIOULPIPIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36O12/c1-22(2)34(40)46-28-13-7-25(8-14-28)37(43)49-31-19-32(50-38(44)26-9-15-29(16-10-26)47-35(41)23(3)4)21-33(20-31)51-39(45)27-11-17-30(18-12-27)48-36(42)24(5)6/h7-24H,1-6H3.
What are the key properties of [3,5-bis[[4-(2-methylpropanoyloxy)benzoyl]oxy]phenyl] 4-(2-methylpropanoyloxy)benzoate?
[3,5-bis[[4-(2-methylpropanoyloxy)benzoyl]oxy]phenyl] 4-(2-methylpropanoyloxy)benzoate has a molecular weight of 696.71 g/mol, XLogP of 7.03, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[[4-(2-methylpropanoyloxy)benzoyl]oxy]phenyl] 4-(2-methylpropanoyloxy)benzoate is sourced from PubChem (CID 118041943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).