2-[3,5-dibromo-4-[2-(2-cyclopentyl-1-hydroxyethyl)-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid

C25H30Br2O5 — CID 10166810

IUPAC2-[3,5-dibromo-4-[2-(2-cyclopentyl-1-hydroxyethyl)-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid
SMILESCOc1cc(C(O)CC2CCCC2)c(Oc2c(Br)cc(CC(=O)O)cc2Br)cc1C(C)C
InChIInChI=1S/C25H30Br2O5/c1-14(2)17-12-23(32-25-19(26)8-16(9-20(25)27)11-24(29)30)18(13-22(17)31-3)21(28)10-15-6-4-5-7-15/h8-9,12-15,21,28H,4-7,10-11H2,1-3H3,(H,29,30)
InChIKeyQHXWUOUHFKSIGK-UHFFFAOYSA-N
MW570.32 g/mol
LogP7.38
Rot. Bonds9

About 2-[3,5-dibromo-4-[2-(2-cyclopentyl-1-hydroxyethyl)-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid

2-[3,5-dibromo-4-[2-(2-cyclopentyl-1-hydroxyethyl)-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid (PubChem CID 10166810) has the molecular formula C25H30Br2O5 and a molecular weight of 570.32 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[2-(2-cyclopentyl-1-hydroxyethyl)-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[2-(2-cyclopentyl-1-hydroxyethyl)-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid
PubChem CID10166810
Molecular FormulaC25H30Br2O5
Molecular Weight570.32 g/mol
Exact Mass568.05
IUPAC Name2-[3,5-dibromo-4-[2-(2-cyclopentyl-1-hydroxyethyl)-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid
SMILESCOc1cc(C(O)CC2CCCC2)c(Oc2c(Br)cc(CC(=O)O)cc2Br)cc1C(C)C
InChIInChI=1S/C25H30Br2O5/c1-14(2)17-12-23(32-25-19(26)8-16(9-20(25)27)11-24(29)30)18(13-22(17)31-3)21(28)10-15-6-4-5-7-15/h8-9,12-15,21,28H,4-7,10-11H2,1-3H3,(H,29,30)
InChIKeyQHXWUOUHFKSIGK-UHFFFAOYSA-N
XLogP7.38
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.32
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3,5-dibromo-4-[2-(2-cyclopentyl-1-hydroxyethyl)-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid with MolForge

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Related Compounds

2-[4-(2-benzoyl-4-methoxy-5-propan-2-ylphenoxy)-3,5-dibromophenyl]acetic acid
CID 18386352
2-[3,5-dibromo-4-[2-(3,5-dimethylbenzoyl)-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid
CID 70035632
2-[3,5-dibromo-4-[4-methoxy-2-[(3-methylphenyl)-(propan-2-ylamino)methyl]-5-propan-2-ylphenoxy]phenyl]acetic acid
CID 10121834
2-[3,5-dibromo-4-[4-methoxy-2-[(3-methylphenyl)-pyrrolidin-1-ylmethyl]-5-propan-2-ylphenoxy]phenyl]acetic acid
CID 10211411
2-[3,5-dibromo-4-[2-[1-(1H-indol-3-yl)ethyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid
CID 10145411
2-[3,5-dibromo-4-[2-(1-hydroxyhexyl)-4-methoxy-5-prop-2-enylphenoxy]phenyl]acetic acid
CID 70132715
2-[3,5-dibromo-4-[5-cyclopentyl-2-[hydroxy-(3-methylphenyl)methyl]-4-methoxyphenoxy]phenyl]acetic acid
CID 70127203
2-[3,5-dibromo-4-[2-[(4-chloro-2-hydroxyphenyl)-phenylmethyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid
CID 10122601
2-[3,5-dibromo-4-[2-(3-ethynylbenzoyl)-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid
CID 18386379
1-(3-bromo-5-chloro-2-methoxyphenyl)-2-cyclopentylethanol
CID 61100159
2-[3,5-dibromo-4-[2-[(cyclopropylamino)-(3-methylphenyl)methyl]-4-methyl-5-propan-2-ylphenoxy]phenyl]acetic acid
CID 59096016
3-[[[2-[2,6-dibromo-4-(carboxymethyl)phenoxy]-5-methoxy-4-propan-2-ylphenyl]-(3-methylphenyl)methyl]amino]benzoic acid
CID 10233744

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[2-(2-cyclopentyl-1-hydroxyethyl)-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3,5-dibromo-4-[2-(2-cyclopentyl-1-hydroxyethyl)-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid (CID 10166810) is 2-[3,5-dibromo-4-[2-(2-cyclopentyl-1-hydroxyethyl)-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3,5-dibromo-4-[2-(2-cyclopentyl-1-hydroxyethyl)-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3,5-dibromo-4-[2-(2-cyclopentyl-1-hydroxyethyl)-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid is COc1cc(C(O)CC2CCCC2)c(Oc2c(Br)cc(CC(=O)O)cc2Br)cc1C(C)C.
What is the InChIKey of 2-[3,5-dibromo-4-[2-(2-cyclopentyl-1-hydroxyethyl)-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid?
The InChIKey is QHXWUOUHFKSIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Br2O5/c1-14(2)17-12-23(32-25-19(26)8-16(9-20(25)27)11-24(29)30)18(13-22(17)31-3)21(28)10-15-6-4-5-7-15/h8-9,12-15,21,28H,4-7,10-11H2,1-3H3,(H,29,30).
What are the key properties of 2-[3,5-dibromo-4-[2-(2-cyclopentyl-1-hydroxyethyl)-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid?
2-[3,5-dibromo-4-[2-(2-cyclopentyl-1-hydroxyethyl)-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid has a molecular weight of 570.32 g/mol, XLogP of 7.38, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibromo-4-[2-(2-cyclopentyl-1-hydroxyethyl)-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid is sourced from PubChem (CID 10166810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).