3-[4-[3-[4-(4-bromophenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid

C25H25BrO5 — CID 18443705

IUPAC3-[4-[3-[4-(4-bromophenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
SMILESCOC(Cc1ccc(OCCCOc2ccc(-c3ccc(Br)cc3)cc2)cc1)C(=O)O
InChIInChI=1S/C25H25BrO5/c1-29-24(25(27)28)17-18-3-11-22(12-4-18)30-15-2-16-31-23-13-7-20(8-14-23)19-5-9-21(26)10-6-19/h3-14,24H,2,15-17H2,1H3,(H,27,28)
InChIKeyOIQBPCPWEFWAJG-UHFFFAOYSA-N
MW485.37 g/mol
LogP5.61
Rot. Bonds11

About 3-[4-[3-[4-(4-bromophenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid

3-[4-[3-[4-(4-bromophenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid (PubChem CID 18443705) has the molecular formula C25H25BrO5 and a molecular weight of 485.37 g/mol. Its IUPAC name is 3-[4-[3-[4-(4-bromophenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[3-[4-(4-bromophenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
PubChem CID18443705
Molecular FormulaC25H25BrO5
Molecular Weight485.37 g/mol
Exact Mass484.09
IUPAC Name3-[4-[3-[4-(4-bromophenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
SMILESCOC(Cc1ccc(OCCCOc2ccc(-c3ccc(Br)cc3)cc2)cc1)C(=O)O
InChIInChI=1S/C25H25BrO5/c1-29-24(25(27)28)17-18-3-11-22(12-4-18)30-15-2-16-31-23-13-7-20(8-14-23)19-5-9-21(26)10-6-19/h3-14,24H,2,15-17H2,1H3,(H,27,28)
InChIKeyOIQBPCPWEFWAJG-UHFFFAOYSA-N
XLogP5.61
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.37
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-3-[4-[4-(4-phenylphenoxy)butoxy]phenyl]propanoic acid
CID 18443550
3-[4-[3-[4-(4-tert-butylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
CID 18443221
(2S)-3-[4-(2-hydroxyethoxy)phenyl]-2-methoxypropanoic acid
CID 69421095
(2S)-3-[4-[3-[4-(3-fluoro-5-methylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
CID 59015144
2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid
CID 3025998
(3S)-3-methoxy-4-[4-[3-(4-phenylphenoxy)propoxy]phenyl]butan-2-one
CID 58822710
(2S)-2-methoxy-3-[4-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]propanoic acid
CID 69423428
(2S)-2-methoxy-3-[4-[3-[4-(trifluoromethoxy)phenoxy]propoxy]phenyl]propanoic acid
CID 58822828
(2S)-3-[4-(carboxymethoxy)phenyl]-2-methoxypropanoic acid
CID 141080172
2-methoxy-3-[4-[3-[3-(methylamino)phenoxy]propoxy]phenyl]propanoic acid
CID 142194165
3-(4-bromophenyl)-2-butoxypropanoic acid
CID 133245447
2-methoxy-3-[4-[3-(4-phenylphenoxy)propoxy]-3-(trifluoromethoxy)phenyl]propanoic acid
CID 18443640

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[4-(4-bromophenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid?
The IUPAC name of 3-[4-[3-[4-(4-bromophenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid (CID 18443705) is 3-[4-[3-[4-(4-bromophenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[4-[3-[4-(4-bromophenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid?
The canonical SMILES for 3-[4-[3-[4-(4-bromophenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid is COC(Cc1ccc(OCCCOc2ccc(-c3ccc(Br)cc3)cc2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[3-[4-(4-bromophenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid?
The InChIKey is OIQBPCPWEFWAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrO5/c1-29-24(25(27)28)17-18-3-11-22(12-4-18)30-15-2-16-31-23-13-7-20(8-14-23)19-5-9-21(26)10-6-19/h3-14,24H,2,15-17H2,1H3,(H,27,28).
What are the key properties of 3-[4-[3-[4-(4-bromophenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid?
3-[4-[3-[4-(4-bromophenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid has a molecular weight of 485.37 g/mol, XLogP of 5.61, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[4-(4-bromophenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid is sourced from PubChem (CID 18443705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).