3-bromo-4-methoxy-2-propan-2-yloxybenzoic acid

C11H13BrO4 — CID 14276515

IUPAC3-bromo-4-methoxy-2-propan-2-yloxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(OC(C)C)c1Br
InChIInChI=1S/C11H13BrO4/c1-6(2)16-10-7(11(13)14)4-5-8(15-3)9(10)12/h4-6H,1-3H3,(H,13,14)
InChIKeyVVCOYGFOGYPNSI-UHFFFAOYSA-N
MW289.12 g/mol
LogP2.94
Rot. Bonds4

About 3-bromo-4-methoxy-2-propan-2-yloxybenzoic acid

3-bromo-4-methoxy-2-propan-2-yloxybenzoic acid (PubChem CID 14276515) has the molecular formula C11H13BrO4 and a molecular weight of 289.12 g/mol. Its IUPAC name is 3-bromo-4-methoxy-2-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name3-bromo-4-methoxy-2-propan-2-yloxybenzoic acid
PubChem CID14276515
Molecular FormulaC11H13BrO4
Molecular Weight289.12 g/mol
Exact Mass288.00
IUPAC Name3-bromo-4-methoxy-2-propan-2-yloxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(OC(C)C)c1Br
InChIInChI=1S/C11H13BrO4/c1-6(2)16-10-7(11(13)14)4-5-8(15-3)9(10)12/h4-6H,1-3H3,(H,13,14)
InChIKeyVVCOYGFOGYPNSI-UHFFFAOYSA-N
XLogP2.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.12
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-propan-2-yloxyphthalic acid
CID 141027312
2-amino-1-(3-bromo-2,4-dimethoxyphenyl)propan-1-one
CID 84814233
1-(3-bromo-2,4-dimethoxyphenyl)-2-propan-2-yloxyethanone
CID 103524366
2-(3-bromo-2,4-dimethoxyphenyl)propanoic acid
CID 84814609
3-bromo-2-hydrazinyl-4-methoxybenzoic acid
CID 175986035
3,4-dibromo-2-methoxybenzoic acid
CID 171002402
3-hydroxy-2,4-dimethoxybenzoic acid
CID 20533708
6-methoxy-1-propan-2-yloxynaphthalene-2-carboxylic acid
CID 14256753
(3-bromo-2,4-dimethoxyphenyl)-(3,5-dibromophenyl)methanone
CID 107977574
1-(3-bromo-2,4-dimethoxyphenyl)-4-methoxy-3-methylbutan-1-one
CID 103524399
3-(3-bromo-2,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 103524126
7-methoxy-1-propan-2-ylindole-4-carboxylic acid
CID 67468682

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-2-propan-2-yloxybenzoic acid?
The IUPAC name of 3-bromo-4-methoxy-2-propan-2-yloxybenzoic acid (CID 14276515) is 3-bromo-4-methoxy-2-propan-2-yloxybenzoic acid.
What is the SMILES notation for 3-bromo-4-methoxy-2-propan-2-yloxybenzoic acid?
The canonical SMILES for 3-bromo-4-methoxy-2-propan-2-yloxybenzoic acid is COc1ccc(C(=O)O)c(OC(C)C)c1Br.
What is the InChIKey of 3-bromo-4-methoxy-2-propan-2-yloxybenzoic acid?
The InChIKey is VVCOYGFOGYPNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO4/c1-6(2)16-10-7(11(13)14)4-5-8(15-3)9(10)12/h4-6H,1-3H3,(H,13,14).
What are the key properties of 3-bromo-4-methoxy-2-propan-2-yloxybenzoic acid?
3-bromo-4-methoxy-2-propan-2-yloxybenzoic acid has a molecular weight of 289.12 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-2-propan-2-yloxybenzoic acid is sourced from PubChem (CID 14276515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).