2-[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-methylphenyl]acetic acid

C18H19BrO4 — CID 18415138

IUPAC2-[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-methylphenyl]acetic acid
SMILESCc1cc(CC(=O)O)cc(Br)c1Oc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C18H19BrO4/c1-10(2)14-9-13(4-5-16(14)20)23-18-11(3)6-12(7-15(18)19)8-17(21)22/h4-7,9-10,20H,8H2,1-3H3,(H,21,22)
InChIKeyDQLDGNUFEBSACT-UHFFFAOYSA-N
MW379.25 g/mol
LogP5.01
Rot. Bonds5

About 2-[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-methylphenyl]acetic acid

2-[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-methylphenyl]acetic acid (PubChem CID 18415138) has the molecular formula C18H19BrO4 and a molecular weight of 379.25 g/mol. Its IUPAC name is 2-[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-methylphenyl]acetic acid
PubChem CID18415138
Molecular FormulaC18H19BrO4
Molecular Weight379.25 g/mol
Exact Mass378.05
IUPAC Name2-[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-methylphenyl]acetic acid
SMILESCc1cc(CC(=O)O)cc(Br)c1Oc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C18H19BrO4/c1-10(2)14-9-13(4-5-16(14)20)23-18-11(3)6-12(7-15(18)19)8-17(21)22/h4-7,9-10,20H,8H2,1-3H3,(H,21,22)
InChIKeyDQLDGNUFEBSACT-UHFFFAOYSA-N
XLogP5.01
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.25
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-bromo-4-(4-hydroxy-3-phenoxyphenoxy)-5-methylphenyl]acetic acid
CID 67534294
2-[3-chloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-iodophenyl]acetic acid
CID 18415126
2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]sulfanylacetic acid
CID 10254384
3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzamide;2-methylpropanoic acid
CID 22255800
2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]-iodoamino]-4-hydroxybutanoic acid
CID 87656600
4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenol
CID 25150421
ethane;[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]methylphosphonic acid
CID 143340233
2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]ethylphosphonous acid
CID 68534585
N-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]propanamide
CID 127050521
4-(2,6-dimethylphenoxy)-2-propan-2-ylphenol
CID 90980737
2-[3,5-dibromo-4-[4-hydroxy-3-(1-phenylethylcarbamoyl)phenoxy]phenyl]acetic acid
CID 67534086
1-(3,5-dimethylphenyl)-3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]urea
CID 10112746

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-methylphenyl]acetic acid?
The IUPAC name of 2-[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-methylphenyl]acetic acid (CID 18415138) is 2-[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-methylphenyl]acetic acid.
What is the SMILES notation for 2-[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-methylphenyl]acetic acid?
The canonical SMILES for 2-[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-methylphenyl]acetic acid is Cc1cc(CC(=O)O)cc(Br)c1Oc1ccc(O)c(C(C)C)c1.
What is the InChIKey of 2-[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-methylphenyl]acetic acid?
The InChIKey is DQLDGNUFEBSACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO4/c1-10(2)14-9-13(4-5-16(14)20)23-18-11(3)6-12(7-15(18)19)8-17(21)22/h4-7,9-10,20H,8H2,1-3H3,(H,21,22).
What are the key properties of 2-[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-methylphenyl]acetic acid?
2-[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-methylphenyl]acetic acid has a molecular weight of 379.25 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-methylphenyl]acetic acid is sourced from PubChem (CID 18415138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).