3-bromo-4-(3-phenoxypropoxy)benzoic acid

C16H15BrO4 — CID 60665421

IUPAC3-bromo-4-(3-phenoxypropoxy)benzoic acid
SMILESO=C(O)c1ccc(OCCCOc2ccccc2)c(Br)c1
InChIInChI=1S/C16H15BrO4/c17-14-11-12(16(18)19)7-8-15(14)21-10-4-9-20-13-5-2-1-3-6-13/h1-3,5-8,11H,4,9-10H2,(H,18,19)
InChIKeyRLZDWYSULZOHPX-UHFFFAOYSA-N
MW351.20 g/mol
LogP4.00
Rot. Bonds7

About 3-bromo-4-(3-phenoxypropoxy)benzoic acid

3-bromo-4-(3-phenoxypropoxy)benzoic acid (PubChem CID 60665421) has the molecular formula C16H15BrO4 and a molecular weight of 351.20 g/mol. Its IUPAC name is 3-bromo-4-(3-phenoxypropoxy)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(3-phenoxypropoxy)benzoic acid
PubChem CID60665421
Molecular FormulaC16H15BrO4
Molecular Weight351.20 g/mol
Exact Mass350.02
IUPAC Name3-bromo-4-(3-phenoxypropoxy)benzoic acid
SMILESO=C(O)c1ccc(OCCCOc2ccccc2)c(Br)c1
InChIInChI=1S/C16H15BrO4/c17-14-11-12(16(18)19)7-8-15(14)21-10-4-9-20-13-5-2-1-3-6-13/h1-3,5-8,11H,4,9-10H2,(H,18,19)
InChIKeyRLZDWYSULZOHPX-UHFFFAOYSA-N
XLogP4.00
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-bromo-4-(2-phenoxyethoxy)benzoate
CID 54793322
3-bromo-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 63051967
3-bromo-4-(3,3,3-trifluoropropoxy)benzoic acid
CID 62034237
2-bromo-4-methyl-1-(3-phenoxypropoxy)benzene
CID 55027204
3-bromo-4-(2-pyridin-2-ylethoxy)benzoic acid
CID 63052810
4-(2-acetyloxyethoxy)-3-bromobenzoic acid
CID 123879601
3-bromo-4-(2-phenoxyethoxy)-N-prop-2-enylbenzamide
CID 54793549
1-bromo-2-(3-phenoxypropoxy)benzene
CID 60665314
1-bromo-2-(4-phenoxybutoxy)benzene
CID 54285155
3-bromo-4-hexoxy-N-[3-(2-phenoxyethoxy)phenyl]benzamide
CID 17123597
3-bromo-4-(2-cyclobutylethoxy)benzoic acid
CID 106206434
3-bromo-4-(2-hydroxy-2-phenylethoxy)benzoic acid
CID 63050259

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-phenoxypropoxy)benzoic acid?
The IUPAC name of 3-bromo-4-(3-phenoxypropoxy)benzoic acid (CID 60665421) is 3-bromo-4-(3-phenoxypropoxy)benzoic acid.
What is the SMILES notation for 3-bromo-4-(3-phenoxypropoxy)benzoic acid?
The canonical SMILES for 3-bromo-4-(3-phenoxypropoxy)benzoic acid is O=C(O)c1ccc(OCCCOc2ccccc2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(3-phenoxypropoxy)benzoic acid?
The InChIKey is RLZDWYSULZOHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO4/c17-14-11-12(16(18)19)7-8-15(14)21-10-4-9-20-13-5-2-1-3-6-13/h1-3,5-8,11H,4,9-10H2,(H,18,19).
What are the key properties of 3-bromo-4-(3-phenoxypropoxy)benzoic acid?
3-bromo-4-(3-phenoxypropoxy)benzoic acid has a molecular weight of 351.20 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-phenoxypropoxy)benzoic acid is sourced from PubChem (CID 60665421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).