5-[3-methoxy-2,5,6-trimethyl-4-[6-(3-methylbut-2-enoxy)-3-pyridinyl]phenyl]-2-(3-methylbut-2-enoxy)phenol

C31H37NO4 — CID 118096589

IUPAC5-[3-methoxy-2,5,6-trimethyl-4-[6-(3-methylbut-2-enoxy)-3-pyridinyl]phenyl]-2-(3-methylbut-2-enoxy)phenol
SMILESCOc1c(C)c(-c2ccc(OCC=C(C)C)c(O)c2)c(C)c(C)c1-c1ccc(OCC=C(C)C)nc1
InChIInChI=1S/C31H37NO4/c1-19(2)13-15-35-27-11-9-24(17-26(27)33)29-21(5)22(6)30(31(34-8)23(29)7)25-10-12-28(32-18-25)36-16-14-20(3)4/h9-14,17-18,33H,15-16H2,1-8H3
InChIKeyIBTLQCRYKCTTGE-UHFFFAOYSA-N
MW487.64 g/mol
LogP7.75
Rot. Bonds9

About 5-[3-methoxy-2,5,6-trimethyl-4-[6-(3-methylbut-2-enoxy)-3-pyridinyl]phenyl]-2-(3-methylbut-2-enoxy)phenol

5-[3-methoxy-2,5,6-trimethyl-4-[6-(3-methylbut-2-enoxy)-3-pyridinyl]phenyl]-2-(3-methylbut-2-enoxy)phenol (PubChem CID 118096589) has the molecular formula C31H37NO4 and a molecular weight of 487.64 g/mol. Its IUPAC name is 5-[3-methoxy-2,5,6-trimethyl-4-[6-(3-methylbut-2-enoxy)-3-pyridinyl]phenyl]-2-(3-methylbut-2-enoxy)phenol.

Molecular Properties

Compound Name5-[3-methoxy-2,5,6-trimethyl-4-[6-(3-methylbut-2-enoxy)-3-pyridinyl]phenyl]-2-(3-methylbut-2-enoxy)phenol
PubChem CID118096589
Molecular FormulaC31H37NO4
Molecular Weight487.64 g/mol
Exact Mass487.27
IUPAC Name5-[3-methoxy-2,5,6-trimethyl-4-[6-(3-methylbut-2-enoxy)-3-pyridinyl]phenyl]-2-(3-methylbut-2-enoxy)phenol
SMILESCOc1c(C)c(-c2ccc(OCC=C(C)C)c(O)c2)c(C)c(C)c1-c1ccc(OCC=C(C)C)nc1
InChIInChI=1S/C31H37NO4/c1-19(2)13-15-35-27-11-9-24(17-26(27)33)29-21(5)22(6)30(31(34-8)23(29)7)25-10-12-28(32-18-25)36-16-14-20(3)4/h9-14,17-18,33H,15-16H2,1-8H3
InChIKeyIBTLQCRYKCTTGE-UHFFFAOYSA-N
XLogP7.75
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-methoxy-2,5,6-trimethyl-4-[6-(3-methylbut-2-enoxy)-3-pyridinyl]phenyl]-2-(3-methylbut-2-enoxy)phenol?
The IUPAC name of 5-[3-methoxy-2,5,6-trimethyl-4-[6-(3-methylbut-2-enoxy)-3-pyridinyl]phenyl]-2-(3-methylbut-2-enoxy)phenol (CID 118096589) is 5-[3-methoxy-2,5,6-trimethyl-4-[6-(3-methylbut-2-enoxy)-3-pyridinyl]phenyl]-2-(3-methylbut-2-enoxy)phenol.
What is the SMILES notation for 5-[3-methoxy-2,5,6-trimethyl-4-[6-(3-methylbut-2-enoxy)-3-pyridinyl]phenyl]-2-(3-methylbut-2-enoxy)phenol?
The canonical SMILES for 5-[3-methoxy-2,5,6-trimethyl-4-[6-(3-methylbut-2-enoxy)-3-pyridinyl]phenyl]-2-(3-methylbut-2-enoxy)phenol is COc1c(C)c(-c2ccc(OCC=C(C)C)c(O)c2)c(C)c(C)c1-c1ccc(OCC=C(C)C)nc1.
What is the InChIKey of 5-[3-methoxy-2,5,6-trimethyl-4-[6-(3-methylbut-2-enoxy)-3-pyridinyl]phenyl]-2-(3-methylbut-2-enoxy)phenol?
The InChIKey is IBTLQCRYKCTTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO4/c1-19(2)13-15-35-27-11-9-24(17-26(27)33)29-21(5)22(6)30(31(34-8)23(29)7)25-10-12-28(32-18-25)36-16-14-20(3)4/h9-14,17-18,33H,15-16H2,1-8H3.
What are the key properties of 5-[3-methoxy-2,5,6-trimethyl-4-[6-(3-methylbut-2-enoxy)-3-pyridinyl]phenyl]-2-(3-methylbut-2-enoxy)phenol?
5-[3-methoxy-2,5,6-trimethyl-4-[6-(3-methylbut-2-enoxy)-3-pyridinyl]phenyl]-2-(3-methylbut-2-enoxy)phenol has a molecular weight of 487.64 g/mol, XLogP of 7.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methoxy-2,5,6-trimethyl-4-[6-(3-methylbut-2-enoxy)-3-pyridinyl]phenyl]-2-(3-methylbut-2-enoxy)phenol is sourced from PubChem (CID 118096589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).