3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethyl)phenoxy]phenyl]-2-hydroxypropanoic acid

C25H25Br2NO5 — CID 10144848

IUPAC3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethyl)phenoxy]phenyl]-2-hydroxypropanoic acid
SMILESCC(C)c1cc(Oc2c(Br)cc(CC(O)C(=O)O)cc2Br)cc(CCc2ccncc2)c1O
InChIInChI=1S/C25H25Br2NO5/c1-14(2)19-13-18(12-17(23(19)30)4-3-15-5-7-28-8-6-15)33-24-20(26)9-16(10-21(24)27)11-22(29)25(31)32/h5-10,12-14,22,29-30H,3-4,11H2,1-2H3,(H,31,32)
InChIKeyLWGUKAZQPOEZGQ-UHFFFAOYSA-N
MW579.29 g/mol
LogP6.00
Rot. Bonds9

About 3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethyl)phenoxy]phenyl]-2-hydroxypropanoic acid

3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethyl)phenoxy]phenyl]-2-hydroxypropanoic acid (PubChem CID 10144848) has the molecular formula C25H25Br2NO5 and a molecular weight of 579.29 g/mol. Its IUPAC name is 3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethyl)phenoxy]phenyl]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethyl)phenoxy]phenyl]-2-hydroxypropanoic acid
PubChem CID10144848
Molecular FormulaC25H25Br2NO5
Molecular Weight579.29 g/mol
Exact Mass577.01
IUPAC Name3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethyl)phenoxy]phenyl]-2-hydroxypropanoic acid
SMILESCC(C)c1cc(Oc2c(Br)cc(CC(O)C(=O)O)cc2Br)cc(CCc2ccncc2)c1O
InChIInChI=1S/C25H25Br2NO5/c1-14(2)19-13-18(12-17(23(19)30)4-3-15-5-7-28-8-6-15)33-24-20(26)9-16(10-21(24)27)11-22(29)25(31)32/h5-10,12-14,22,29-30H,3-4,11H2,1-2H3,(H,31,32)
InChIKeyLWGUKAZQPOEZGQ-UHFFFAOYSA-N
XLogP6.00
TPSA99.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.29
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethyl)phenoxy]phenyl]-2-hydroxypropanoic acid?
The IUPAC name of 3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethyl)phenoxy]phenyl]-2-hydroxypropanoic acid (CID 10144848) is 3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethyl)phenoxy]phenyl]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethyl)phenoxy]phenyl]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethyl)phenoxy]phenyl]-2-hydroxypropanoic acid is CC(C)c1cc(Oc2c(Br)cc(CC(O)C(=O)O)cc2Br)cc(CCc2ccncc2)c1O.
What is the InChIKey of 3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethyl)phenoxy]phenyl]-2-hydroxypropanoic acid?
The InChIKey is LWGUKAZQPOEZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Br2NO5/c1-14(2)19-13-18(12-17(23(19)30)4-3-15-5-7-28-8-6-15)33-24-20(26)9-16(10-21(24)27)11-22(29)25(31)32/h5-10,12-14,22,29-30H,3-4,11H2,1-2H3,(H,31,32).
What are the key properties of 3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethyl)phenoxy]phenyl]-2-hydroxypropanoic acid?
3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethyl)phenoxy]phenyl]-2-hydroxypropanoic acid has a molecular weight of 579.29 g/mol, XLogP of 6.00, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethyl)phenoxy]phenyl]-2-hydroxypropanoic acid is sourced from PubChem (CID 10144848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).