4-[2-[(3,4,5-tridodecoxyphenyl)methoxy]-3-pyridinyl]benzene-1,2-diol

C54H87NO6 — CID 102404375

IUPAC4-[2-[(3,4,5-tridodecoxyphenyl)methoxy]-3-pyridinyl]benzene-1,2-diol
SMILESCCCCCCCCCCCCOc1cc(COc2ncccc2-c2ccc(O)c(O)c2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C54H87NO6/c1-4-7-10-13-16-19-22-25-28-31-39-58-51-42-46(45-61-54-48(35-34-38-55-54)47-36-37-49(56)50(57)44-47)43-52(59-40-32-29-26-23-20-17-14-11-8-5-2)53(51)60-41-33-30-27-24-21-18-15-12-9-6-3/h34-38,42-44,56-57H,4-33,39-41,45H2,1-3H3
InChIKeyPTGBQGHACNCKHL-UHFFFAOYSA-N
MW846.29 g/mol
LogP16.64
Rot. Bonds40

About 4-[2-[(3,4,5-tridodecoxyphenyl)methoxy]-3-pyridinyl]benzene-1,2-diol

4-[2-[(3,4,5-tridodecoxyphenyl)methoxy]-3-pyridinyl]benzene-1,2-diol (PubChem CID 102404375) has the molecular formula C54H87NO6 and a molecular weight of 846.29 g/mol. Its IUPAC name is 4-[2-[(3,4,5-tridodecoxyphenyl)methoxy]-3-pyridinyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-[(3,4,5-tridodecoxyphenyl)methoxy]-3-pyridinyl]benzene-1,2-diol
PubChem CID102404375
Molecular FormulaC54H87NO6
Molecular Weight846.29 g/mol
Exact Mass845.65
IUPAC Name4-[2-[(3,4,5-tridodecoxyphenyl)methoxy]-3-pyridinyl]benzene-1,2-diol
SMILESCCCCCCCCCCCCOc1cc(COc2ncccc2-c2ccc(O)c(O)c2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C54H87NO6/c1-4-7-10-13-16-19-22-25-28-31-39-58-51-42-46(45-61-54-48(35-34-38-55-54)47-36-37-49(56)50(57)44-47)43-52(59-40-32-29-26-23-20-17-14-11-8-5-2)53(51)60-41-33-30-27-24-21-18-15-12-9-6-3/h34-38,42-44,56-57H,4-33,39-41,45H2,1-3H3
InChIKeyPTGBQGHACNCKHL-UHFFFAOYSA-N
XLogP16.64
TPSA90.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds40
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.29
LogP ≤ 516.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3,4,5-tridodecoxyphenyl)methoxy]-3-pyridinyl]benzene-1,2-diol?
The IUPAC name of 4-[2-[(3,4,5-tridodecoxyphenyl)methoxy]-3-pyridinyl]benzene-1,2-diol (CID 102404375) is 4-[2-[(3,4,5-tridodecoxyphenyl)methoxy]-3-pyridinyl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-[(3,4,5-tridodecoxyphenyl)methoxy]-3-pyridinyl]benzene-1,2-diol?
The canonical SMILES for 4-[2-[(3,4,5-tridodecoxyphenyl)methoxy]-3-pyridinyl]benzene-1,2-diol is CCCCCCCCCCCCOc1cc(COc2ncccc2-c2ccc(O)c(O)c2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.
What is the InChIKey of 4-[2-[(3,4,5-tridodecoxyphenyl)methoxy]-3-pyridinyl]benzene-1,2-diol?
The InChIKey is PTGBQGHACNCKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H87NO6/c1-4-7-10-13-16-19-22-25-28-31-39-58-51-42-46(45-61-54-48(35-34-38-55-54)47-36-37-49(56)50(57)44-47)43-52(59-40-32-29-26-23-20-17-14-11-8-5-2)53(51)60-41-33-30-27-24-21-18-15-12-9-6-3/h34-38,42-44,56-57H,4-33,39-41,45H2,1-3H3.
What are the key properties of 4-[2-[(3,4,5-tridodecoxyphenyl)methoxy]-3-pyridinyl]benzene-1,2-diol?
4-[2-[(3,4,5-tridodecoxyphenyl)methoxy]-3-pyridinyl]benzene-1,2-diol has a molecular weight of 846.29 g/mol, XLogP of 16.64, 40 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3,4,5-tridodecoxyphenyl)methoxy]-3-pyridinyl]benzene-1,2-diol is sourced from PubChem (CID 102404375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).