4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one

C26H26BrF2NO5 — CID 159722578

IUPAC4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one
SMILESCOc1cc(C(=O)CCC(C)(O)c2ccc(OC)c(-c3ccc(F)c(Br)c3)n2)ccc1OCCF
InChIInChI=1S/C26H26BrF2NO5/c1-26(32,11-10-20(31)16-5-7-21(35-13-12-28)23(15-16)34-3)24-9-8-22(33-2)25(30-24)17-4-6-19(29)18(27)14-17/h4-9,14-15,32H,10-13H2,1-3H3
InChIKeyNAFMNYRCTBKMEN-UHFFFAOYSA-N
MW550.40 g/mol
LogP5.89
Rot. Bonds11

About 4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one

4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one (PubChem CID 159722578) has the molecular formula C26H26BrF2NO5 and a molecular weight of 550.40 g/mol. Its IUPAC name is 4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one.

Molecular Properties

Compound Name4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one
PubChem CID159722578
Molecular FormulaC26H26BrF2NO5
Molecular Weight550.40 g/mol
Exact Mass549.10
IUPAC Name4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one
SMILESCOc1cc(C(=O)CCC(C)(O)c2ccc(OC)c(-c3ccc(F)c(Br)c3)n2)ccc1OCCF
InChIInChI=1S/C26H26BrF2NO5/c1-26(32,11-10-20(31)16-5-7-21(35-13-12-28)23(15-16)34-3)24-9-8-22(33-2)25(30-24)17-4-6-19(29)18(27)14-17/h4-9,14-15,32H,10-13H2,1-3H3
InChIKeyNAFMNYRCTBKMEN-UHFFFAOYSA-N
XLogP5.89
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.40
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one?
The IUPAC name of 4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one (CID 159722578) is 4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one.
What is the SMILES notation for 4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one?
The canonical SMILES for 4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one is COc1cc(C(=O)CCC(C)(O)c2ccc(OC)c(-c3ccc(F)c(Br)c3)n2)ccc1OCCF.
What is the InChIKey of 4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one?
The InChIKey is NAFMNYRCTBKMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrF2NO5/c1-26(32,11-10-20(31)16-5-7-21(35-13-12-28)23(15-16)34-3)24-9-8-22(33-2)25(30-24)17-4-6-19(29)18(27)14-17/h4-9,14-15,32H,10-13H2,1-3H3.
What are the key properties of 4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one?
4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one has a molecular weight of 550.40 g/mol, XLogP of 5.89, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one is sourced from PubChem (CID 159722578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).