3-bromo-5-methoxy-4-(2-phenylethoxy)benzoic acid

C16H15BrO4 — CID 22684628

IUPAC3-bromo-5-methoxy-4-(2-phenylethoxy)benzoic acid
SMILESCOc1cc(C(=O)O)cc(Br)c1OCCc1ccccc1
InChIInChI=1S/C16H15BrO4/c1-20-14-10-12(16(18)19)9-13(17)15(14)21-8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H,18,19)
InChIKeyBULNDNZGTDYWAR-UHFFFAOYSA-N
MW351.20 g/mol
LogP3.78
Rot. Bonds6

About 3-bromo-5-methoxy-4-(2-phenylethoxy)benzoic acid

3-bromo-5-methoxy-4-(2-phenylethoxy)benzoic acid (PubChem CID 22684628) has the molecular formula C16H15BrO4 and a molecular weight of 351.20 g/mol. Its IUPAC name is 3-bromo-5-methoxy-4-(2-phenylethoxy)benzoic acid.

Molecular Properties

Compound Name3-bromo-5-methoxy-4-(2-phenylethoxy)benzoic acid
PubChem CID22684628
Molecular FormulaC16H15BrO4
Molecular Weight351.20 g/mol
Exact Mass350.02
IUPAC Name3-bromo-5-methoxy-4-(2-phenylethoxy)benzoic acid
SMILESCOc1cc(C(=O)O)cc(Br)c1OCCc1ccccc1
InChIInChI=1S/C16H15BrO4/c1-20-14-10-12(16(18)19)9-13(17)15(14)21-8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H,18,19)
InChIKeyBULNDNZGTDYWAR-UHFFFAOYSA-N
XLogP3.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-bromo-5-methoxy-4-(2-phenylethoxy)benzoate
CID 137376001
3-[3-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]propanoic acid
CID 20993010
1-bromo-5-(bromomethyl)-3-methoxy-2-(2-phenylethoxy)benzene
CID 43622757
3-bromo-5-methoxy-4-propoxybenzoic acid
CID 2414285
5-bromo-3-methoxy-2-(2-phenylethoxy)benzoic acid
CID 20986772
[3-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methanamine
CID 43622210
3-bromo-5-methoxy-4-[2-(trifluoromethylsulfanyl)ethoxy]benzoic acid
CID 116616068
3-methoxy-4-(2-phenylethoxy)benzoic acid
CID 18070578
3-bromo-5-methoxy-4-(3-methylsulfonylpropoxy)benzoic acid
CID 63191880
3-bromo-5-methoxy-4-(2,2,2-trifluoroethoxy)benzoic acid
CID 43622512
[3,5-dimethoxy-4-(2-phenylethoxy)phenyl]methanol
CID 43516716
N-benzyl-3-bromo-4,5-dimethoxybenzamide
CID 1008056

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methoxy-4-(2-phenylethoxy)benzoic acid?
The IUPAC name of 3-bromo-5-methoxy-4-(2-phenylethoxy)benzoic acid (CID 22684628) is 3-bromo-5-methoxy-4-(2-phenylethoxy)benzoic acid.
What is the SMILES notation for 3-bromo-5-methoxy-4-(2-phenylethoxy)benzoic acid?
The canonical SMILES for 3-bromo-5-methoxy-4-(2-phenylethoxy)benzoic acid is COc1cc(C(=O)O)cc(Br)c1OCCc1ccccc1.
What is the InChIKey of 3-bromo-5-methoxy-4-(2-phenylethoxy)benzoic acid?
The InChIKey is BULNDNZGTDYWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO4/c1-20-14-10-12(16(18)19)9-13(17)15(14)21-8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H,18,19).
What are the key properties of 3-bromo-5-methoxy-4-(2-phenylethoxy)benzoic acid?
3-bromo-5-methoxy-4-(2-phenylethoxy)benzoic acid has a molecular weight of 351.20 g/mol, XLogP of 3.78, 6 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-(2-phenylethoxy)benzoic acid is sourced from PubChem (CID 22684628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).