2-(1-bromonaphthalen-2-yl)oxy-3,3-dimethylbutanoic acid

C16H17BrO3 — CID 67007983

IUPAC2-(1-bromonaphthalen-2-yl)oxy-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(Oc1ccc2ccccc2c1Br)C(=O)O
InChIInChI=1S/C16H17BrO3/c1-16(2,3)14(15(18)19)20-12-9-8-10-6-4-5-7-11(10)13(12)17/h4-9,14H,1-3H3,(H,18,19)
InChIKeyVSRHMFQADCCWJW-UHFFFAOYSA-N
MW337.21 g/mol
LogP4.48
Rot. Bonds3

About 2-(1-bromonaphthalen-2-yl)oxy-3,3-dimethylbutanoic acid

2-(1-bromonaphthalen-2-yl)oxy-3,3-dimethylbutanoic acid (PubChem CID 67007983) has the molecular formula C16H17BrO3 and a molecular weight of 337.21 g/mol. Its IUPAC name is 2-(1-bromonaphthalen-2-yl)oxy-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(1-bromonaphthalen-2-yl)oxy-3,3-dimethylbutanoic acid
PubChem CID67007983
Molecular FormulaC16H17BrO3
Molecular Weight337.21 g/mol
Exact Mass336.04
IUPAC Name2-(1-bromonaphthalen-2-yl)oxy-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(Oc1ccc2ccccc2c1Br)C(=O)O
InChIInChI=1S/C16H17BrO3/c1-16(2,3)14(15(18)19)20-12-9-8-10-6-4-5-7-11(10)13(12)17/h4-9,14H,1-3H3,(H,18,19)
InChIKeyVSRHMFQADCCWJW-UHFFFAOYSA-N
XLogP4.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.21
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-bromonaphthalen-2-yl)oxy-2-phenylacetyl chloride
CID 154151548
4-(1-bromonaphthalen-2-yl)oxy-5,5-dimethylhexan-3-amine
CID 63460125
2-[(2-bromo-6-methyl-3-pyridinyl)oxy]-3,3-dimethylbutanoic acid
CID 87234975
tert-butyl 2-(1-bromonaphthalen-2-yl)oxyacetate
CID 58522023
methyl 3-(1-bromonaphthalen-2-yl)oxy-2,2-dimethylpropanoate
CID 79622787
(2R)-2-(1-bromonaphthalen-2-yl)oxy-1-piperidin-1-ylpropan-1-one
CID 7640054
(1-bromonaphthalen-2-yl) N-propan-2-ylcarbamate
CID 70693146
methyl 2-(1-bromonaphthalen-2-yl)oxyacetate
CID 4779140
3-(1-bromonaphthalen-2-yl)oxybenzoic acid
CID 63944048
(1-bromonaphthalen-2-yl) 2-(2-methoxyphenoxy)acetate
CID 7918561
2-[2-bromo-4-(trifluoromethyl)phenoxy]-3,3-dimethylbutanoic acid
CID 67008206
2-(1-bromonaphthalen-2-yl)oxy-N-ethylpropan-1-amine
CID 55077307

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromonaphthalen-2-yl)oxy-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(1-bromonaphthalen-2-yl)oxy-3,3-dimethylbutanoic acid (CID 67007983) is 2-(1-bromonaphthalen-2-yl)oxy-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(1-bromonaphthalen-2-yl)oxy-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(1-bromonaphthalen-2-yl)oxy-3,3-dimethylbutanoic acid is CC(C)(C)C(Oc1ccc2ccccc2c1Br)C(=O)O.
What is the InChIKey of 2-(1-bromonaphthalen-2-yl)oxy-3,3-dimethylbutanoic acid?
The InChIKey is VSRHMFQADCCWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO3/c1-16(2,3)14(15(18)19)20-12-9-8-10-6-4-5-7-11(10)13(12)17/h4-9,14H,1-3H3,(H,18,19).
What are the key properties of 2-(1-bromonaphthalen-2-yl)oxy-3,3-dimethylbutanoic acid?
2-(1-bromonaphthalen-2-yl)oxy-3,3-dimethylbutanoic acid has a molecular weight of 337.21 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromonaphthalen-2-yl)oxy-3,3-dimethylbutanoic acid is sourced from PubChem (CID 67007983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).