[4-[hydroxy-[2-[2-hydroxy-6-[4-[hydroxy-(4-methoxyphenyl)methoxy]benzoyl]oxyphenyl]-3-methoxyphenoxy]methyl]phenyl] 4-methoxybenzoate

C43H36O12 — CID 123161161

IUPAC[4-[hydroxy-[2-[2-hydroxy-6-[4-[hydroxy-(4-methoxyphenyl)methoxy]benzoyl]oxyphenyl]-3-methoxyphenoxy]methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C(O)Oc3cccc(OC)c3-c3c(O)cccc3OC(=O)c3ccc(OC(O)c4ccc(OC)cc4)cc3)cc2)cc1
InChIInChI=1S/C43H36O12/c1-49-30-18-10-26(11-19-30)40(45)52-32-22-14-28(15-23-32)42(47)54-36-8-4-6-34(44)38(36)39-35(51-3)7-5-9-37(39)55-43(48)29-16-24-33(25-17-29)53-41(46)27-12-20-31(50-2)21-13-27/h4-25,40,43-45,48H,1-3H3
InChIKeyQNYPVPPNQCQKFQ-UHFFFAOYSA-N
MW744.75 g/mol
LogP7.66
Rot. Bonds14

About [4-[hydroxy-[2-[2-hydroxy-6-[4-[hydroxy-(4-methoxyphenyl)methoxy]benzoyl]oxyphenyl]-3-methoxyphenoxy]methyl]phenyl] 4-methoxybenzoate

[4-[hydroxy-[2-[2-hydroxy-6-[4-[hydroxy-(4-methoxyphenyl)methoxy]benzoyl]oxyphenyl]-3-methoxyphenoxy]methyl]phenyl] 4-methoxybenzoate (PubChem CID 123161161) has the molecular formula C43H36O12 and a molecular weight of 744.75 g/mol. Its IUPAC name is [4-[hydroxy-[2-[2-hydroxy-6-[4-[hydroxy-(4-methoxyphenyl)methoxy]benzoyl]oxyphenyl]-3-methoxyphenoxy]methyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-[hydroxy-[2-[2-hydroxy-6-[4-[hydroxy-(4-methoxyphenyl)methoxy]benzoyl]oxyphenyl]-3-methoxyphenoxy]methyl]phenyl] 4-methoxybenzoate
PubChem CID123161161
Molecular FormulaC43H36O12
Molecular Weight744.75 g/mol
Exact Mass744.22
IUPAC Name[4-[hydroxy-[2-[2-hydroxy-6-[4-[hydroxy-(4-methoxyphenyl)methoxy]benzoyl]oxyphenyl]-3-methoxyphenoxy]methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C(O)Oc3cccc(OC)c3-c3c(O)cccc3OC(=O)c3ccc(OC(O)c4ccc(OC)cc4)cc3)cc2)cc1
InChIInChI=1S/C43H36O12/c1-49-30-18-10-26(11-19-30)40(45)52-32-22-14-28(15-23-32)42(47)54-36-8-4-6-34(44)38(36)39-35(51-3)7-5-9-37(39)55-43(48)29-16-24-33(25-17-29)53-41(46)27-12-20-31(50-2)21-13-27/h4-25,40,43-45,48H,1-3H3
InChIKeyQNYPVPPNQCQKFQ-UHFFFAOYSA-N
XLogP7.66
TPSA159.44 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.75
LogP ≤ 57.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-chloro-4-[hydroxy-(4-methoxyphenyl)methoxy]phenyl] 4-methoxybenzoate
CID 163593004
[4-[[4-(chloromethyl)phenyl]-hydroxymethoxy]phenyl] 4-(chloromethyl)benzoate
CID 126575037
[4-[1,2,2-tris[4-(4-methoxybenzoyl)oxyphenyl]ethyl]phenyl] 4-methoxybenzoate
CID 90143826
(4-methoxyphenyl) 4-hydroxybenzoate
CID 578384
[4-(4-methoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 144750223
[4-[[4'-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-3,3'-spirobi[1,2-dihydroindene]-4-yl]oxycarbonyl]phenyl] 4-methoxybenzoate
CID 89435955
[3-acetyl-4-[hydroxy-(4-hydroxyphenyl)methoxy]phenyl] 4-hydroxybenzoate
CID 143562398
diphenyl 3,6-bis[(4-methoxybenzoyl)oxy]benzene-1,2-dicarboxylate
CID 144750320
[4-(4-methoxybenzoyl)oxyphenyl] 4-ethylbenzoate
CID 118103231
[4-[2-(4-methoxyphenyl)ethyl]phenyl] 4-methoxybenzoate
CID 145141089
[4-[[16-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-10-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate
CID 123601793
[4-[[(10R)-16-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-10-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate
CID 89117977

Frequently Asked Questions

What is the IUPAC name of [4-[hydroxy-[2-[2-hydroxy-6-[4-[hydroxy-(4-methoxyphenyl)methoxy]benzoyl]oxyphenyl]-3-methoxyphenoxy]methyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [4-[hydroxy-[2-[2-hydroxy-6-[4-[hydroxy-(4-methoxyphenyl)methoxy]benzoyl]oxyphenyl]-3-methoxyphenoxy]methyl]phenyl] 4-methoxybenzoate (CID 123161161) is [4-[hydroxy-[2-[2-hydroxy-6-[4-[hydroxy-(4-methoxyphenyl)methoxy]benzoyl]oxyphenyl]-3-methoxyphenoxy]methyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-[hydroxy-[2-[2-hydroxy-6-[4-[hydroxy-(4-methoxyphenyl)methoxy]benzoyl]oxyphenyl]-3-methoxyphenoxy]methyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [4-[hydroxy-[2-[2-hydroxy-6-[4-[hydroxy-(4-methoxyphenyl)methoxy]benzoyl]oxyphenyl]-3-methoxyphenoxy]methyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(C(O)Oc3cccc(OC)c3-c3c(O)cccc3OC(=O)c3ccc(OC(O)c4ccc(OC)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[hydroxy-[2-[2-hydroxy-6-[4-[hydroxy-(4-methoxyphenyl)methoxy]benzoyl]oxyphenyl]-3-methoxyphenoxy]methyl]phenyl] 4-methoxybenzoate?
The InChIKey is QNYPVPPNQCQKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36O12/c1-49-30-18-10-26(11-19-30)40(45)52-32-22-14-28(15-23-32)42(47)54-36-8-4-6-34(44)38(36)39-35(51-3)7-5-9-37(39)55-43(48)29-16-24-33(25-17-29)53-41(46)27-12-20-31(50-2)21-13-27/h4-25,40,43-45,48H,1-3H3.
What are the key properties of [4-[hydroxy-[2-[2-hydroxy-6-[4-[hydroxy-(4-methoxyphenyl)methoxy]benzoyl]oxyphenyl]-3-methoxyphenoxy]methyl]phenyl] 4-methoxybenzoate?
[4-[hydroxy-[2-[2-hydroxy-6-[4-[hydroxy-(4-methoxyphenyl)methoxy]benzoyl]oxyphenyl]-3-methoxyphenoxy]methyl]phenyl] 4-methoxybenzoate has a molecular weight of 744.75 g/mol, XLogP of 7.66, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[hydroxy-[2-[2-hydroxy-6-[4-[hydroxy-(4-methoxyphenyl)methoxy]benzoyl]oxyphenyl]-3-methoxyphenoxy]methyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 123161161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).