methane;[4-[4-[4-[4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-trimethoxybenzoate

C47H42O14 — CID 159446453

IUPACmethane;[4-[4-[4-[4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-trimethoxybenzoate
SMILESC.COc1cc(OC)c(C(=O)Oc2ccc(C(=O)Oc3ccc(-c4ccc(OC(=O)c5ccc(OC(=O)c6cc(OC)c(OC)cc6OC)cc5)cc4)cc3)cc2)cc1OC
InChIInChI=1S/C46H38O14.CH4/c1-51-37-25-41(55-5)39(53-3)23-35(37)45(49)59-33-19-11-29(12-20-33)43(47)57-31-15-7-27(8-16-31)28-9-17-32(18-10-28)58-44(48)30-13-21-34(22-14-30)60-46(50)36-24-40(54-4)42(56-6)26-38(36)52-2;/h7-26H,1-6H3;1H4
InChIKeyLSUYFPPJPPDNEV-UHFFFAOYSA-N
MW830.84 g/mol
LogP8.92
Rot. Bonds15

About methane;[4-[4-[4-[4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-trimethoxybenzoate

methane;[4-[4-[4-[4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-trimethoxybenzoate (PubChem CID 159446453) has the molecular formula C47H42O14 and a molecular weight of 830.84 g/mol. Its IUPAC name is methane;[4-[4-[4-[4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-trimethoxybenzoate.

Molecular Properties

Compound Namemethane;[4-[4-[4-[4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-trimethoxybenzoate
PubChem CID159446453
Molecular FormulaC47H42O14
Molecular Weight830.84 g/mol
Exact Mass830.26
IUPAC Namemethane;[4-[4-[4-[4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-trimethoxybenzoate
SMILESC.COc1cc(OC)c(C(=O)Oc2ccc(C(=O)Oc3ccc(-c4ccc(OC(=O)c5ccc(OC(=O)c6cc(OC)c(OC)cc6OC)cc5)cc4)cc3)cc2)cc1OC
InChIInChI=1S/C46H38O14.CH4/c1-51-37-25-41(55-5)39(53-3)23-35(37)45(49)59-33-19-11-29(12-20-33)43(47)57-31-15-7-27(8-16-31)28-9-17-32(18-10-28)58-44(48)30-13-21-34(22-14-30)60-46(50)36-24-40(54-4)42(56-6)26-38(36)52-2;/h7-26H,1-6H3;1H4
InChIKeyLSUYFPPJPPDNEV-UHFFFAOYSA-N
XLogP8.92
TPSA160.58 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.84
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[4-[4-[4-(2,5-dimethoxy-4-phenylmethoxybenzoyl)oxyphenyl]benzoyl]oxyphenoxy]carbonylphenyl]phenyl] 2,5-dimethoxy-4-phenylmethoxybenzoate
CID 59769008
[4-[3-chloro-4-[4-(4-hydroxybenzoyl)oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-trimethoxybenzoate
CID 89329551
[4-[4-[4-[4-[2,4,5-tri(propan-2-yloxy)benzoyl]oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-tri(propan-2-yloxy)benzoate
CID 59768991
[4-(4-methoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 144750223
bis(4-iodophenyl) 4-methoxybenzene-1,3-dicarboxylate
CID 71516815
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
[4-(4-acetyloxyphenyl)phenyl] 4-methoxybenzoate
CID 166041764
(4-hydroxyphenyl) 4-(4-methoxyphenyl)benzoate
CID 154936541
[4-[4-[4-[4-(2,4,5-triethynoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-triethoxybenzoate
CID 58282521
[3-methoxy-4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 118547379
[4-[3-methyl-4-[4-[2,4,5-tris(hydroxymethyl)benzoyl]oxybenzoyl]oxyphenyl]phenyl] 6-(2,4,5-trimethoxybenzoyl)oxypyridine-3-carboxylate
CID 58282474
[4-[4-[4-[4-[(2,5-dimethoxy-4-propoxybenzoyl)amino]benzoyl]oxyphenoxy]carbonyloxyphenoxy]carbonylphenyl] 2,5-dimethoxy-4-propoxybenzoate
CID 89315019

Frequently Asked Questions

What is the IUPAC name of methane;[4-[4-[4-[4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-trimethoxybenzoate?
The IUPAC name of methane;[4-[4-[4-[4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-trimethoxybenzoate (CID 159446453) is methane;[4-[4-[4-[4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-trimethoxybenzoate.
What is the SMILES notation for methane;[4-[4-[4-[4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-trimethoxybenzoate?
The canonical SMILES for methane;[4-[4-[4-[4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-trimethoxybenzoate is C.COc1cc(OC)c(C(=O)Oc2ccc(C(=O)Oc3ccc(-c4ccc(OC(=O)c5ccc(OC(=O)c6cc(OC)c(OC)cc6OC)cc5)cc4)cc3)cc2)cc1OC.
What is the InChIKey of methane;[4-[4-[4-[4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-trimethoxybenzoate?
The InChIKey is LSUYFPPJPPDNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38O14.CH4/c1-51-37-25-41(55-5)39(53-3)23-35(37)45(49)59-33-19-11-29(12-20-33)43(47)57-31-15-7-27(8-16-31)28-9-17-32(18-10-28)58-44(48)30-13-21-34(22-14-30)60-46(50)36-24-40(54-4)42(56-6)26-38(36)52-2;/h7-26H,1-6H3;1H4.
What are the key properties of methane;[4-[4-[4-[4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-trimethoxybenzoate?
methane;[4-[4-[4-[4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-trimethoxybenzoate has a molecular weight of 830.84 g/mol, XLogP of 8.92, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methane;[4-[4-[4-[4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-trimethoxybenzoate is sourced from PubChem (CID 159446453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).