2-(4-bromo-3-methylphenoxy)-2-phenylacetic acid

C15H13BrO3 — CID 20994318

IUPAC2-(4-bromo-3-methylphenoxy)-2-phenylacetic acid
SMILESCc1cc(OC(C(=O)O)c2ccccc2)ccc1Br
InChIInChI=1S/C15H13BrO3/c1-10-9-12(7-8-13(10)16)19-14(15(17)18)11-5-3-2-4-6-11/h2-9,14H,1H3,(H,17,18)
InChIKeyRBFIMINYPWUQAY-UHFFFAOYSA-N
MW321.17 g/mol
LogP3.96
Rot. Bonds4

About 2-(4-bromo-3-methylphenoxy)-2-phenylacetic acid

2-(4-bromo-3-methylphenoxy)-2-phenylacetic acid (PubChem CID 20994318) has the molecular formula C15H13BrO3 and a molecular weight of 321.17 g/mol. Its IUPAC name is 2-(4-bromo-3-methylphenoxy)-2-phenylacetic acid.

Molecular Properties

Compound Name2-(4-bromo-3-methylphenoxy)-2-phenylacetic acid
PubChem CID20994318
Molecular FormulaC15H13BrO3
Molecular Weight321.17 g/mol
Exact Mass320.00
IUPAC Name2-(4-bromo-3-methylphenoxy)-2-phenylacetic acid
SMILESCc1cc(OC(C(=O)O)c2ccccc2)ccc1Br
InChIInChI=1S/C15H13BrO3/c1-10-9-12(7-8-13(10)16)19-14(15(17)18)11-5-3-2-4-6-11/h2-9,14H,1H3,(H,17,18)
InChIKeyRBFIMINYPWUQAY-UHFFFAOYSA-N
XLogP3.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(3-bromophenoxy)-2-phenylacetic acid
CID 42181032
2-(4-methoxyphenoxy)-2-phenylacetic acid
CID 13020555
1-(4-bromo-3-methylphenoxy)-1-phenylpropan-2-amine
CID 83133006
2-(4-bromo-3-methylphenoxy)butanoic acid
CID 54792675
2-phenyl-2-(3-propan-2-ylphenoxy)acetic acid
CID 21063794
(2R)-2-(4-acetylphenoxy)-2-phenylacetic acid
CID 7062308
2-(4-bromo-3-methylphenoxy)propanamide
CID 81302434
(2R)-2-(4-fluorophenoxy)-2-phenylacetic acid
CID 42252726
(2R)-2-(4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid
CID 855004
2-(4-acetyl-3-fluorophenoxy)-2-phenylacetic acid
CID 107714446
2-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]phenoxy]-2-phenylacetic acid
CID 20783005
2-(3-ethoxyphenoxy)-2-phenylacetic acid
CID 62338438

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylphenoxy)-2-phenylacetic acid?
The IUPAC name of 2-(4-bromo-3-methylphenoxy)-2-phenylacetic acid (CID 20994318) is 2-(4-bromo-3-methylphenoxy)-2-phenylacetic acid.
What is the SMILES notation for 2-(4-bromo-3-methylphenoxy)-2-phenylacetic acid?
The canonical SMILES for 2-(4-bromo-3-methylphenoxy)-2-phenylacetic acid is Cc1cc(OC(C(=O)O)c2ccccc2)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methylphenoxy)-2-phenylacetic acid?
The InChIKey is RBFIMINYPWUQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO3/c1-10-9-12(7-8-13(10)16)19-14(15(17)18)11-5-3-2-4-6-11/h2-9,14H,1H3,(H,17,18).
What are the key properties of 2-(4-bromo-3-methylphenoxy)-2-phenylacetic acid?
2-(4-bromo-3-methylphenoxy)-2-phenylacetic acid has a molecular weight of 321.17 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylphenoxy)-2-phenylacetic acid is sourced from PubChem (CID 20994318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).