4-[4-[3-[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]carbonylphenoxy]benzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid

C47H46O14 — CID 155523998

IUPAC4-[4-[3-[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]carbonylphenoxy]benzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid
SMILESCOc1c(C)c(OC(=O)c2ccc(Oc3cccc(C(=O)Oc4c(C)c(C)c(C(=O)Oc5c(C)c(C)c(C(=O)O)c(OC)c5C)c(OC)c4C)c3)cc2)c(C)c(C)c1C(=O)O
InChIInChI=1S/C47H46O14/c1-21-24(4)37(27(7)40(55-10)34(21)43(48)49)59-45(52)30-16-18-32(19-17-30)58-33-15-13-14-31(20-33)46(53)60-38-26(6)23(3)36(42(57-12)29(38)9)47(54)61-39-25(5)22(2)35(44(50)51)41(56-11)28(39)8/h13-20H,1-12H3,(H,48,49)(H,50,51)
InChIKeySUQACOJAEMBSIG-UHFFFAOYSA-N
MW834.87 g/mol
LogP9.33
Rot. Bonds13

About 4-[4-[3-[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]carbonylphenoxy]benzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid

4-[4-[3-[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]carbonylphenoxy]benzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid (PubChem CID 155523998) has the molecular formula C47H46O14 and a molecular weight of 834.87 g/mol. Its IUPAC name is 4-[4-[3-[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]carbonylphenoxy]benzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid.

Molecular Properties

Compound Name4-[4-[3-[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]carbonylphenoxy]benzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid
PubChem CID155523998
Molecular FormulaC47H46O14
Molecular Weight834.87 g/mol
Exact Mass834.29
IUPAC Name4-[4-[3-[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]carbonylphenoxy]benzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid
SMILESCOc1c(C)c(OC(=O)c2ccc(Oc3cccc(C(=O)Oc4c(C)c(C)c(C(=O)Oc5c(C)c(C)c(C(=O)O)c(OC)c5C)c(OC)c4C)c3)cc2)c(C)c(C)c1C(=O)O
InChIInChI=1S/C47H46O14/c1-21-24(4)37(27(7)40(55-10)34(21)43(48)49)59-45(52)30-16-18-32(19-17-30)58-33-15-13-14-31(20-33)46(53)60-38-26(6)23(3)36(42(57-12)29(38)9)47(54)61-39-25(5)22(2)35(44(50)51)41(56-11)28(39)8/h13-20H,1-12H3,(H,48,49)(H,50,51)
InChIKeySUQACOJAEMBSIG-UHFFFAOYSA-N
XLogP9.33
TPSA190.42 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.87
LogP ≤ 59.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[4-[3-[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]carbonylphenoxy]benzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]carbonylphenoxy]benzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid?
The IUPAC name of 4-[4-[3-[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]carbonylphenoxy]benzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid (CID 155523998) is 4-[4-[3-[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]carbonylphenoxy]benzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid.
What is the SMILES notation for 4-[4-[3-[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]carbonylphenoxy]benzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid?
The canonical SMILES for 4-[4-[3-[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]carbonylphenoxy]benzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid is COc1c(C)c(OC(=O)c2ccc(Oc3cccc(C(=O)Oc4c(C)c(C)c(C(=O)Oc5c(C)c(C)c(C(=O)O)c(OC)c5C)c(OC)c4C)c3)cc2)c(C)c(C)c1C(=O)O.
What is the InChIKey of 4-[4-[3-[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]carbonylphenoxy]benzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid?
The InChIKey is SUQACOJAEMBSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46O14/c1-21-24(4)37(27(7)40(55-10)34(21)43(48)49)59-45(52)30-16-18-32(19-17-30)58-33-15-13-14-31(20-33)46(53)60-38-26(6)23(3)36(42(57-12)29(38)9)47(54)61-39-25(5)22(2)35(44(50)51)41(56-11)28(39)8/h13-20H,1-12H3,(H,48,49)(H,50,51).
What are the key properties of 4-[4-[3-[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]carbonylphenoxy]benzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid?
4-[4-[3-[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]carbonylphenoxy]benzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid has a molecular weight of 834.87 g/mol, XLogP of 9.33, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]carbonylphenoxy]benzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid is sourced from PubChem (CID 155523998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).