3-bromo-5-methoxy-4-propoxybenzoic acid

C11H13BrO4 — CID 2414285

IUPAC3-bromo-5-methoxy-4-propoxybenzoic acid
SMILESCCCOc1c(Br)cc(C(=O)O)cc1OC
InChIInChI=1S/C11H13BrO4/c1-3-4-16-10-8(12)5-7(11(13)14)6-9(10)15-2/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeyYKKBTLMNNJBDIR-UHFFFAOYSA-N
MW289.12 g/mol
LogP2.94
Rot. Bonds5

About 3-bromo-5-methoxy-4-propoxybenzoic acid

3-bromo-5-methoxy-4-propoxybenzoic acid (PubChem CID 2414285) has the molecular formula C11H13BrO4 and a molecular weight of 289.12 g/mol. Its IUPAC name is 3-bromo-5-methoxy-4-propoxybenzoic acid.

Molecular Properties

Compound Name3-bromo-5-methoxy-4-propoxybenzoic acid
PubChem CID2414285
Molecular FormulaC11H13BrO4
Molecular Weight289.12 g/mol
Exact Mass288.00
IUPAC Name3-bromo-5-methoxy-4-propoxybenzoic acid
SMILESCCCOc1c(Br)cc(C(=O)O)cc1OC
InChIInChI=1S/C11H13BrO4/c1-3-4-16-10-8(12)5-7(11(13)14)6-9(10)15-2/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeyYKKBTLMNNJBDIR-UHFFFAOYSA-N
XLogP2.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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-5-methoxy-4-(3-methylsulfonylpropoxy)benzoic acid
CID 63191880
3-bromo-N,5-dimethoxy-4-propoxybenzamide
CID 51279320
3-bromo-5-methoxy-4-(2-phenylethoxy)benzoic acid
CID 22684628
3-bromo-5-methoxy-N-(2-methylbutan-2-yl)-4-propoxybenzamide
CID 42989597
3-bromo-5-methoxy-4-[2-(trifluoromethylsulfanyl)ethoxy]benzoic acid
CID 116616068
3-bromo-5-methoxy-4-(2,2,2-trifluoroethoxy)benzoic acid
CID 43622512
3-bromo-5-ethoxy-4-(2-methoxyethoxy)benzoic acid
CID 43627109
3-bromo-5-methoxy-N-phenyl-4-propoxybenzamide
CID 3931758
3-bromo-N-butyl-5-methoxy-4-propoxybenzamide
CID 18106222
N-(1-amino-2-methylpropan-2-yl)-3-bromo-5-methoxy-4-propoxybenzamide
CID 119522830
3,5-dimethoxy-4-octadecoxybenzoic acid
CID 70585475
4-hexoxy-3,5-dimethoxybenzoic acid
CID 10265785

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methoxy-4-propoxybenzoic acid?
The IUPAC name of 3-bromo-5-methoxy-4-propoxybenzoic acid (CID 2414285) is 3-bromo-5-methoxy-4-propoxybenzoic acid.
What is the SMILES notation for 3-bromo-5-methoxy-4-propoxybenzoic acid?
The canonical SMILES for 3-bromo-5-methoxy-4-propoxybenzoic acid is CCCOc1c(Br)cc(C(=O)O)cc1OC.
What is the InChIKey of 3-bromo-5-methoxy-4-propoxybenzoic acid?
The InChIKey is YKKBTLMNNJBDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO4/c1-3-4-16-10-8(12)5-7(11(13)14)6-9(10)15-2/h5-6H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 3-bromo-5-methoxy-4-propoxybenzoic acid?
3-bromo-5-methoxy-4-propoxybenzoic acid has a molecular weight of 289.12 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methoxy-4-propoxybenzoic acid is sourced from PubChem (CID 2414285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).