4-[4-[[6-[[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]methyl]-2-pyridinyl]methoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid

C51H57NO14 — CID 155549791

IUPAC4-[4-[[6-[[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]methyl]-2-pyridinyl]methoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid
SMILESCOc1c(C)c(OC(=O)c2c(C)c(C)c(OCc3cccc(COc4c(C)c(C)c(C(=O)Oc5c(C)c(C)c(C(=O)O)c(OC)c5C)c(OC)c4C)n3)c(C)c2OC)c(C)c(C)c1C(=O)O
InChIInChI=1S/C51H57NO14/c1-22-28(7)42(32(11)44(59-13)36(22)48(53)54)65-50(57)38-24(3)26(5)40(30(9)46(38)61-15)63-20-34-18-17-19-35(52-34)21-64-41-27(6)25(4)39(47(62-16)31(41)10)51(58)66-43-29(8)23(2)37(49(55)56)45(60-14)33(43)12/h17-19H,20-21H2,1-16H3,(H,53,54)(H,55,56)
InChIKeyRIVWZZKJEXQCJG-UHFFFAOYSA-N
MW908.01 g/mol
LogP9.81
Rot. Bonds16

About 4-[4-[[6-[[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]methyl]-2-pyridinyl]methoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid

4-[4-[[6-[[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]methyl]-2-pyridinyl]methoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid (PubChem CID 155549791) has the molecular formula C51H57NO14 and a molecular weight of 908.01 g/mol. Its IUPAC name is 4-[4-[[6-[[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]methyl]-2-pyridinyl]methoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid.

Molecular Properties

Compound Name4-[4-[[6-[[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]methyl]-2-pyridinyl]methoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid
PubChem CID155549791
Molecular FormulaC51H57NO14
Molecular Weight908.01 g/mol
Exact Mass907.38
IUPAC Name4-[4-[[6-[[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]methyl]-2-pyridinyl]methoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid
SMILESCOc1c(C)c(OC(=O)c2c(C)c(C)c(OCc3cccc(COc4c(C)c(C)c(C(=O)Oc5c(C)c(C)c(C(=O)O)c(OC)c5C)c(OC)c4C)n3)c(C)c2OC)c(C)c(C)c1C(=O)O
InChIInChI=1S/C51H57NO14/c1-22-28(7)42(32(11)44(59-13)36(22)48(53)54)65-50(57)38-24(3)26(5)40(30(9)46(38)61-15)63-20-34-18-17-19-35(52-34)21-64-41-27(6)25(4)39(47(62-16)31(41)10)51(58)66-43-29(8)23(2)37(49(55)56)45(60-14)33(43)12/h17-19H,20-21H2,1-16H3,(H,53,54)(H,55,56)
InChIKeyRIVWZZKJEXQCJG-UHFFFAOYSA-N
XLogP9.81
TPSA195.47 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500908.01
LogP ≤ 59.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

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Related Compounds

4-(2-((7-(Quinolin-2-ylmethoxy)naphthalen-2-yl)methoxy)ethyl)benzoic acid
CID 9804436
4-[3-[7-(2-Quinolinylmethoxy)-2-naphthyloxy]propyl]benzoic acid
CID 9847235
3-{2-Methyl-4-oxo-7-[3-(quinolin-2-ylmethoxy)-benzyloxy]-chroman-2-yl}-propionic acid
CID 9935613
4-methoxy-3-[(E)-3-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid
CID 10765514
8-Carboxy-4'-(2-quinolinylmethoxy)flavone
CID 11796528
4-(((7-(Quinolin-2-ylmethoxy)naphthalen-2-yl)methoxy)methyl)benzoic acid
CID 44352148
3-(2-((7-(Quinolin-2-ylmethoxy)naphthalen-2-yl)methoxy)ethyl)benzoic acid
CID 44352294
4-Butoxy-3-(3-(3-(quinolin-2-ylmethoxy)phenyl)acryloyl)benzoic acid
CID 10576732
4-(4-(7-(Quinolin-2-ylmethoxy)naphthalen-2-yloxy)butyl)benzoic acid
CID 44352288
Tetrasodium;[4-[4-oxo-5-[[6-[[4-oxo-7-sulfonatooxy-2-(4-sulfonatooxyphenyl)chromen-5-yl]oxymethyl]-2-pyridinyl]methoxy]-7-sulfonatooxychromen-2-yl]phenyl] sulfate
CID 137658421
2-(3,5-Ditert-butyl-4-hydroxyphenyl)-7-(quinolin-2-ylmethoxy)chromen-4-one
CID 11799767
3-[6-[[4-(3,3-Dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]-2-pyridinyl]benzoic acid
CID 118437070

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[6-[[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]methyl]-2-pyridinyl]methoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid?
The IUPAC name of 4-[4-[[6-[[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]methyl]-2-pyridinyl]methoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid (CID 155549791) is 4-[4-[[6-[[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]methyl]-2-pyridinyl]methoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid.
What is the SMILES notation for 4-[4-[[6-[[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]methyl]-2-pyridinyl]methoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid?
The canonical SMILES for 4-[4-[[6-[[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]methyl]-2-pyridinyl]methoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid is COc1c(C)c(OC(=O)c2c(C)c(C)c(OCc3cccc(COc4c(C)c(C)c(C(=O)Oc5c(C)c(C)c(C(=O)O)c(OC)c5C)c(OC)c4C)n3)c(C)c2OC)c(C)c(C)c1C(=O)O.
What is the InChIKey of 4-[4-[[6-[[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]methyl]-2-pyridinyl]methoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid?
The InChIKey is RIVWZZKJEXQCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H57NO14/c1-22-28(7)42(32(11)44(59-13)36(22)48(53)54)65-50(57)38-24(3)26(5)40(30(9)46(38)61-15)63-20-34-18-17-19-35(52-34)21-64-41-27(6)25(4)39(47(62-16)31(41)10)51(58)66-43-29(8)23(2)37(49(55)56)45(60-14)33(43)12/h17-19H,20-21H2,1-16H3,(H,53,54)(H,55,56).
What are the key properties of 4-[4-[[6-[[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]methyl]-2-pyridinyl]methoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid?
4-[4-[[6-[[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]methyl]-2-pyridinyl]methoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid has a molecular weight of 908.01 g/mol, XLogP of 9.81, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[6-[[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]methyl]-2-pyridinyl]methoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid is sourced from PubChem (CID 155549791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).