[3-(4-tert-butylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 5-bromopyridine-3-carboxylate

C25H26BrNO5 — CID 78237628

IUPAC[3-(4-tert-butylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 5-bromopyridine-3-carboxylate
SMILESCC(C)(C)c1ccc(OC2=COC3CC(OC(=O)c4cncc(Br)c4)CCC3C2=O)cc1
InChIInChI=1S/C25H26BrNO5/c1-25(2,3)16-4-6-18(7-5-16)31-22-14-30-21-11-19(8-9-20(21)23(22)28)32-24(29)15-10-17(26)13-27-12-15/h4-7,10,12-14,19-21H,8-9,11H2,1-3H3
InChIKeyWNOJPSJDYOWRFA-UHFFFAOYSA-N
MW500.39 g/mol
LogP5.36
Rot. Bonds4

About [3-(4-tert-butylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 5-bromopyridine-3-carboxylate

[3-(4-tert-butylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 5-bromopyridine-3-carboxylate (PubChem CID 78237628) has the molecular formula C25H26BrNO5 and a molecular weight of 500.39 g/mol. Its IUPAC name is [3-(4-tert-butylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[3-(4-tert-butylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 5-bromopyridine-3-carboxylate
PubChem CID78237628
Molecular FormulaC25H26BrNO5
Molecular Weight500.39 g/mol
Exact Mass499.10
IUPAC Name[3-(4-tert-butylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 5-bromopyridine-3-carboxylate
SMILESCC(C)(C)c1ccc(OC2=COC3CC(OC(=O)c4cncc(Br)c4)CCC3C2=O)cc1
InChIInChI=1S/C25H26BrNO5/c1-25(2,3)16-4-6-18(7-5-16)31-22-14-30-21-11-19(8-9-20(21)23(22)28)32-24(29)15-10-17(26)13-27-12-15/h4-7,10,12-14,19-21H,8-9,11H2,1-3H3
InChIKeyWNOJPSJDYOWRFA-UHFFFAOYSA-N
XLogP5.36
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.39
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(4-tert-butylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 5-bromopyridine-3-carboxylate?
The IUPAC name of [3-(4-tert-butylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 5-bromopyridine-3-carboxylate (CID 78237628) is [3-(4-tert-butylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [3-(4-tert-butylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [3-(4-tert-butylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 5-bromopyridine-3-carboxylate is CC(C)(C)c1ccc(OC2=COC3CC(OC(=O)c4cncc(Br)c4)CCC3C2=O)cc1.
What is the InChIKey of [3-(4-tert-butylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 5-bromopyridine-3-carboxylate?
The InChIKey is WNOJPSJDYOWRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrNO5/c1-25(2,3)16-4-6-18(7-5-16)31-22-14-30-21-11-19(8-9-20(21)23(22)28)32-24(29)15-10-17(26)13-27-12-15/h4-7,10,12-14,19-21H,8-9,11H2,1-3H3.
What are the key properties of [3-(4-tert-butylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 5-bromopyridine-3-carboxylate?
[3-(4-tert-butylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 5-bromopyridine-3-carboxylate has a molecular weight of 500.39 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-tert-butylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 78237628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).