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

C19H21BrO4 — CID 20989565

IUPAC3-[5-bromo-3-methoxy-2-(3-phenylpropoxy)phenyl]propanoic acid
SMILESCOc1cc(Br)cc(CCC(=O)O)c1OCCCc1ccccc1
InChIInChI=1S/C19H21BrO4/c1-23-17-13-16(20)12-15(9-10-18(21)22)19(17)24-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,12-13H,5,8-11H2,1H3,(H,21,22)
InChIKeyIPNBIBQYNOMCHN-UHFFFAOYSA-N
MW393.28 g/mol
LogP4.49
Rot. Bonds9

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

3-[5-bromo-3-methoxy-2-(3-phenylpropoxy)phenyl]propanoic acid (PubChem CID 20989565) has the molecular formula C19H21BrO4 and a molecular weight of 393.28 g/mol. Its IUPAC name is 3-[5-bromo-3-methoxy-2-(3-phenylpropoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[5-bromo-3-methoxy-2-(3-phenylpropoxy)phenyl]propanoic acid
PubChem CID20989565
Molecular FormulaC19H21BrO4
Molecular Weight393.28 g/mol
Exact Mass392.06
IUPAC Name3-[5-bromo-3-methoxy-2-(3-phenylpropoxy)phenyl]propanoic acid
SMILESCOc1cc(Br)cc(CCC(=O)O)c1OCCCc1ccccc1
InChIInChI=1S/C19H21BrO4/c1-23-17-13-16(20)12-15(9-10-18(21)22)19(17)24-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,12-13H,5,8-11H2,1H3,(H,21,22)
InChIKeyIPNBIBQYNOMCHN-UHFFFAOYSA-N
XLogP4.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 54.49
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

3-[5-bromo-3-methoxy-2-(2-phenoxyethoxy)phenyl]propanoic acid
CID 20990381
5-bromo-3-methoxy-2-(3-phenylpropoxy)benzaldehyde
CID 20993049
3-[3-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]propanoic acid
CID 20993010
5-bromo-3-methoxy-2-(2-phenylethoxy)benzoic acid
CID 20986772
3-bromo-5-methoxy-4-(2-phenylethoxy)benzoic acid
CID 22684628
ethyl 3-[5-chloro-3-methoxy-2-(2-phenylethoxy)phenyl]propanoate
CID 10690059
5-bromo-1-(chloromethyl)-3-methoxy-2-phenylmethoxybenzene
CID 146277743
5-bromo-1,3-dimethoxy-2-phenylmethoxybenzene
CID 71601563
methyl 3-bromo-5-methoxy-4-(2-phenylethoxy)benzoate
CID 137376001
2-[3-methoxy-4-(3-phenylpropoxy)phenyl]acetate
CID 7139445
3-[3-methoxy-2-[2-(3-methoxyphenoxy)ethoxy]phenyl]propanoic acid
CID 20992180
3-(5-ethyl-2,3-dimethoxyphenyl)propanoic acid
CID 117349160

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-3-methoxy-2-(3-phenylpropoxy)phenyl]propanoic acid?
The IUPAC name of 3-[5-bromo-3-methoxy-2-(3-phenylpropoxy)phenyl]propanoic acid (CID 20989565) is 3-[5-bromo-3-methoxy-2-(3-phenylpropoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[5-bromo-3-methoxy-2-(3-phenylpropoxy)phenyl]propanoic acid?
The canonical SMILES for 3-[5-bromo-3-methoxy-2-(3-phenylpropoxy)phenyl]propanoic acid is COc1cc(Br)cc(CCC(=O)O)c1OCCCc1ccccc1.
What is the InChIKey of 3-[5-bromo-3-methoxy-2-(3-phenylpropoxy)phenyl]propanoic acid?
The InChIKey is IPNBIBQYNOMCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrO4/c1-23-17-13-16(20)12-15(9-10-18(21)22)19(17)24-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,12-13H,5,8-11H2,1H3,(H,21,22).
What are the key properties of 3-[5-bromo-3-methoxy-2-(3-phenylpropoxy)phenyl]propanoic acid?
3-[5-bromo-3-methoxy-2-(3-phenylpropoxy)phenyl]propanoic acid has a molecular weight of 393.28 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-3-methoxy-2-(3-phenylpropoxy)phenyl]propanoic acid is sourced from PubChem (CID 20989565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).