2-(2-bromo-4,5-dimethoxyphenyl)-2-propoxyacetic acid

C13H17BrO5 — CID 83223781

IUPAC2-(2-bromo-4,5-dimethoxyphenyl)-2-propoxyacetic acid
SMILESCCCOC(C(=O)O)c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C13H17BrO5/c1-4-5-19-12(13(15)16)8-6-10(17-2)11(18-3)7-9(8)14/h6-7,12H,4-5H2,1-3H3,(H,15,16)
InChIKeyFLOLHOVADRAQIM-UHFFFAOYSA-N
MW333.18 g/mol
LogP3.02
Rot. Bonds7

About 2-(2-bromo-4,5-dimethoxyphenyl)-2-propoxyacetic acid

2-(2-bromo-4,5-dimethoxyphenyl)-2-propoxyacetic acid (PubChem CID 83223781) has the molecular formula C13H17BrO5 and a molecular weight of 333.18 g/mol. Its IUPAC name is 2-(2-bromo-4,5-dimethoxyphenyl)-2-propoxyacetic acid.

Molecular Properties

Compound Name2-(2-bromo-4,5-dimethoxyphenyl)-2-propoxyacetic acid
PubChem CID83223781
Molecular FormulaC13H17BrO5
Molecular Weight333.18 g/mol
Exact Mass332.03
IUPAC Name2-(2-bromo-4,5-dimethoxyphenyl)-2-propoxyacetic acid
SMILESCCCOC(C(=O)O)c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C13H17BrO5/c1-4-5-19-12(13(15)16)8-6-10(17-2)11(18-3)7-9(8)14/h6-7,12H,4-5H2,1-3H3,(H,15,16)
InChIKeyFLOLHOVADRAQIM-UHFFFAOYSA-N
XLogP3.02
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,5-dimethoxyphenyl)-2-propoxyacetic acid
CID 83223416
ethyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-chloroacetate
CID 62224558
2-methoxy-2-(2,4,5-trimethoxyphenyl)acetic acid
CID 116769401
2-(2-bromo-4,5-dimethoxyphenyl)-2-[formyl(propyl)amino]acetic acid
CID 63687791
2-(2-bromo-4,5-dimethoxyphenyl)-2-(butan-2-ylamino)acetic acid
CID 61024269
(3S)-3-acetamido-3-(2-bromo-4,5-dimethoxyphenyl)propanoic acid
CID 78947500
2-(4-bromo-3-fluorophenyl)-2-propoxyacetic acid
CID 83224609
2-(2-bromo-4,5-dimethoxyphenyl)-2-cyclopropylacetic acid
CID 175668604
2-[acetyl(methyl)amino]-2-(2-bromo-4,5-dimethoxyphenyl)acetic acid
CID 63705069
ethyl (3R)-3-amino-3-(2-bromo-4,5-dimethoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171239121
N-[3-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170831307
2-(4-methoxyphenyl)-2-propoxyacetic acid
CID 83223962

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4,5-dimethoxyphenyl)-2-propoxyacetic acid?
The IUPAC name of 2-(2-bromo-4,5-dimethoxyphenyl)-2-propoxyacetic acid (CID 83223781) is 2-(2-bromo-4,5-dimethoxyphenyl)-2-propoxyacetic acid.
What is the SMILES notation for 2-(2-bromo-4,5-dimethoxyphenyl)-2-propoxyacetic acid?
The canonical SMILES for 2-(2-bromo-4,5-dimethoxyphenyl)-2-propoxyacetic acid is CCCOC(C(=O)O)c1cc(OC)c(OC)cc1Br.
What is the InChIKey of 2-(2-bromo-4,5-dimethoxyphenyl)-2-propoxyacetic acid?
The InChIKey is FLOLHOVADRAQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO5/c1-4-5-19-12(13(15)16)8-6-10(17-2)11(18-3)7-9(8)14/h6-7,12H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 2-(2-bromo-4,5-dimethoxyphenyl)-2-propoxyacetic acid?
2-(2-bromo-4,5-dimethoxyphenyl)-2-propoxyacetic acid has a molecular weight of 333.18 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4,5-dimethoxyphenyl)-2-propoxyacetic acid is sourced from PubChem (CID 83223781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).