3-[3-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]propanoic acid

C18H19BrO4 — CID 20993010

IUPAC3-[3-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]propanoic acid
SMILESCOc1cc(CCC(=O)O)cc(Br)c1OCCc1ccccc1
InChIInChI=1S/C18H19BrO4/c1-22-16-12-14(7-8-17(20)21)11-15(19)18(16)23-10-9-13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H,20,21)
InChIKeyRNZNRLMWAURFDR-UHFFFAOYSA-N
MW379.25 g/mol
LogP4.10
Rot. Bonds8

About 3-[3-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]propanoic acid

3-[3-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]propanoic acid (PubChem CID 20993010) has the molecular formula C18H19BrO4 and a molecular weight of 379.25 g/mol. Its IUPAC name is 3-[3-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]propanoic acid
PubChem CID20993010
Molecular FormulaC18H19BrO4
Molecular Weight379.25 g/mol
Exact Mass378.05
IUPAC Name3-[3-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]propanoic acid
SMILESCOc1cc(CCC(=O)O)cc(Br)c1OCCc1ccccc1
InChIInChI=1S/C18H19BrO4/c1-22-16-12-14(7-8-17(20)21)11-15(19)18(16)23-10-9-13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H,20,21)
InChIKeyRNZNRLMWAURFDR-UHFFFAOYSA-N
XLogP4.10
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-bromo-5-(bromomethyl)-3-methoxy-2-(2-phenylethoxy)benzene
CID 43622757
3-bromo-5-methoxy-4-(2-phenylethoxy)benzoic acid
CID 22684628
[3-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methanamine
CID 43622210
methyl 3-bromo-5-methoxy-4-(2-phenylethoxy)benzoate
CID 137376001
3-[5-bromo-3-methoxy-2-(3-phenylpropoxy)phenyl]propanoic acid
CID 20989565
3-(3,5-dibromo-4-phenylmethoxyphenyl)propanoic acid
CID 23648092
5-bromo-3-methoxy-2-(2-phenylethoxy)benzoic acid
CID 20986772
3-(3-bromo-4,5-diethoxyphenyl)propanoic acid
CID 20987137
[3,5-dimethoxy-4-(2-phenylethoxy)phenyl]methanol
CID 43516716
3-(3-bromo-5-ethoxy-4-hexoxyphenyl)propanoic acid
CID 20984999
[3,5-dibromo-4-(2-phenylethoxy)phenyl]methanol
CID 107739120
3-(3-methoxy-4-phenylmethoxyphenyl)propanoic acid
CID 2752415

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]propanoic acid?
The IUPAC name of 3-[3-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]propanoic acid (CID 20993010) is 3-[3-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]propanoic acid?
The canonical SMILES for 3-[3-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]propanoic acid is COc1cc(CCC(=O)O)cc(Br)c1OCCc1ccccc1.
What is the InChIKey of 3-[3-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]propanoic acid?
The InChIKey is RNZNRLMWAURFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO4/c1-22-16-12-14(7-8-17(20)21)11-15(19)18(16)23-10-9-13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H,20,21).
What are the key properties of 3-[3-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]propanoic acid?
3-[3-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]propanoic acid has a molecular weight of 379.25 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]propanoic acid is sourced from PubChem (CID 20993010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).