5-(8-bromo-3-methyloctan-2-yl)-2-[(Z)-3-hydroxy-3-methyl-1-pyridin-4-ylbut-1-enyl]benzene-1,3-diol

C25H34BrNO3 — CID 118642905

IUPAC5-(8-bromo-3-methyloctan-2-yl)-2-[(Z)-3-hydroxy-3-methyl-1-pyridin-4-ylbut-1-enyl]benzene-1,3-diol
SMILESCC(CCCCCBr)C(C)c1cc(O)c(/C(=C\C(C)(C)O)c2ccncc2)c(O)c1
InChIInChI=1S/C25H34BrNO3/c1-17(8-6-5-7-11-26)18(2)20-14-22(28)24(23(29)15-20)21(16-25(3,4)30)19-9-12-27-13-10-19/h9-10,12-18,28-30H,5-8,11H2,1-4H3/b21-16-
InChIKeyUBRRGFMBPGRZSB-PGMHBOJBSA-N
MW476.46 g/mol
LogP6.39
Rot. Bonds10

About 5-(8-bromo-3-methyloctan-2-yl)-2-[(Z)-3-hydroxy-3-methyl-1-pyridin-4-ylbut-1-enyl]benzene-1,3-diol

5-(8-bromo-3-methyloctan-2-yl)-2-[(Z)-3-hydroxy-3-methyl-1-pyridin-4-ylbut-1-enyl]benzene-1,3-diol (PubChem CID 118642905) has the molecular formula C25H34BrNO3 and a molecular weight of 476.46 g/mol. Its IUPAC name is 5-(8-bromo-3-methyloctan-2-yl)-2-[(Z)-3-hydroxy-3-methyl-1-pyridin-4-ylbut-1-enyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-(8-bromo-3-methyloctan-2-yl)-2-[(Z)-3-hydroxy-3-methyl-1-pyridin-4-ylbut-1-enyl]benzene-1,3-diol
PubChem CID118642905
Molecular FormulaC25H34BrNO3
Molecular Weight476.46 g/mol
Exact Mass475.17
IUPAC Name5-(8-bromo-3-methyloctan-2-yl)-2-[(Z)-3-hydroxy-3-methyl-1-pyridin-4-ylbut-1-enyl]benzene-1,3-diol
SMILESCC(CCCCCBr)C(C)c1cc(O)c(/C(=C\C(C)(C)O)c2ccncc2)c(O)c1
InChIInChI=1S/C25H34BrNO3/c1-17(8-6-5-7-11-26)18(2)20-14-22(28)24(23(29)15-20)21(16-25(3,4)30)19-9-12-27-13-10-19/h9-10,12-18,28-30H,5-8,11H2,1-4H3/b21-16-
InChIKeyUBRRGFMBPGRZSB-PGMHBOJBSA-N
XLogP6.39
TPSA73.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.46
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(8-bromo-3-methyloctan-2-yl)-2-[(Z)-3-hydroxy-3-methyl-1-pyridin-4-ylbut-1-enyl]benzene-1,3-diol?
The IUPAC name of 5-(8-bromo-3-methyloctan-2-yl)-2-[(Z)-3-hydroxy-3-methyl-1-pyridin-4-ylbut-1-enyl]benzene-1,3-diol (CID 118642905) is 5-(8-bromo-3-methyloctan-2-yl)-2-[(Z)-3-hydroxy-3-methyl-1-pyridin-4-ylbut-1-enyl]benzene-1,3-diol.
What is the SMILES notation for 5-(8-bromo-3-methyloctan-2-yl)-2-[(Z)-3-hydroxy-3-methyl-1-pyridin-4-ylbut-1-enyl]benzene-1,3-diol?
The canonical SMILES for 5-(8-bromo-3-methyloctan-2-yl)-2-[(Z)-3-hydroxy-3-methyl-1-pyridin-4-ylbut-1-enyl]benzene-1,3-diol is CC(CCCCCBr)C(C)c1cc(O)c(/C(=C\C(C)(C)O)c2ccncc2)c(O)c1.
What is the InChIKey of 5-(8-bromo-3-methyloctan-2-yl)-2-[(Z)-3-hydroxy-3-methyl-1-pyridin-4-ylbut-1-enyl]benzene-1,3-diol?
The InChIKey is UBRRGFMBPGRZSB-PGMHBOJBSA-N. The full InChI is InChI=1S/C25H34BrNO3/c1-17(8-6-5-7-11-26)18(2)20-14-22(28)24(23(29)15-20)21(16-25(3,4)30)19-9-12-27-13-10-19/h9-10,12-18,28-30H,5-8,11H2,1-4H3/b21-16-.
What are the key properties of 5-(8-bromo-3-methyloctan-2-yl)-2-[(Z)-3-hydroxy-3-methyl-1-pyridin-4-ylbut-1-enyl]benzene-1,3-diol?
5-(8-bromo-3-methyloctan-2-yl)-2-[(Z)-3-hydroxy-3-methyl-1-pyridin-4-ylbut-1-enyl]benzene-1,3-diol has a molecular weight of 476.46 g/mol, XLogP of 6.39, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-bromo-3-methyloctan-2-yl)-2-[(Z)-3-hydroxy-3-methyl-1-pyridin-4-ylbut-1-enyl]benzene-1,3-diol is sourced from PubChem (CID 118642905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).