3-methoxy-3-[3-methoxy-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid

C26H28O6 — CID 91601490

IUPAC3-methoxy-3-[3-methoxy-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid
SMILESCOc1cc(C(CC(=O)O)OC)ccc1OCCCOc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H28O6/c1-29-24(18-26(27)28)21-11-14-23(25(17-21)30-2)32-16-6-15-31-22-12-9-20(10-13-22)19-7-4-3-5-8-19/h3-5,7-14,17,24H,6,15-16,18H2,1-2H3,(H,27,28)
InChIKeyGUTXZXXQDVFZOA-UHFFFAOYSA-N
MW436.50 g/mol
LogP5.37
Rot. Bonds12

About 3-methoxy-3-[3-methoxy-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid

3-methoxy-3-[3-methoxy-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid (PubChem CID 91601490) has the molecular formula C26H28O6 and a molecular weight of 436.50 g/mol. Its IUPAC name is 3-methoxy-3-[3-methoxy-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-methoxy-3-[3-methoxy-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid
PubChem CID91601490
Molecular FormulaC26H28O6
Molecular Weight436.50 g/mol
Exact Mass436.19
IUPAC Name3-methoxy-3-[3-methoxy-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid
SMILESCOc1cc(C(CC(=O)O)OC)ccc1OCCCOc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H28O6/c1-29-24(18-26(27)28)21-11-14-23(25(17-21)30-2)32-16-6-15-31-22-12-9-20(10-13-22)19-7-4-3-5-8-19/h3-5,7-14,17,24H,6,15-16,18H2,1-2H3,(H,27,28)
InChIKeyGUTXZXXQDVFZOA-UHFFFAOYSA-N
XLogP5.37
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.50
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-hydroxy-3-[3-methoxy-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoate
CID 142194138
3-methoxy-3-phenylpropanoic acid
CID 13379217
N-[1-(3,4-dimethoxyphenyl)propyl]-4-phenoxybutanamide
CID 132653922
3-(3-hydroxyphenyl)-3-methoxypropanoic acid
CID 83831133
1-(3-chloropropoxy)-2-methoxy-4-phenylbenzene
CID 173335600
3-(3-methoxy-4-propoxyphenyl)hexanoic acid
CID 83958717
2-[3-methoxy-4-[2-(4-phenylphenoxy)ethoxy]phenyl]ethanamine
CID 22686959
2-methoxy-3-[4-[3-(4-phenylphenoxy)propoxy]-3-(trifluoromethoxy)phenyl]propanoic acid
CID 18443640
(2R)-2-amino-2-(4-butoxy-3-methoxyphenyl)acetic acid
CID 7139531
methyl 3,5-bis[3-(4-phenylphenoxy)propoxy]benzoate
CID 15233464
(3S)-3-methoxy-4-[4-[3-(4-phenylphenoxy)propoxy]phenyl]butan-2-one
CID 58822710
N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-2-phenylbenzamide
CID 55748194

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3-[3-methoxy-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid?
The IUPAC name of 3-methoxy-3-[3-methoxy-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid (CID 91601490) is 3-methoxy-3-[3-methoxy-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-methoxy-3-[3-methoxy-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid?
The canonical SMILES for 3-methoxy-3-[3-methoxy-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid is COc1cc(C(CC(=O)O)OC)ccc1OCCCOc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-methoxy-3-[3-methoxy-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid?
The InChIKey is GUTXZXXQDVFZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O6/c1-29-24(18-26(27)28)21-11-14-23(25(17-21)30-2)32-16-6-15-31-22-12-9-20(10-13-22)19-7-4-3-5-8-19/h3-5,7-14,17,24H,6,15-16,18H2,1-2H3,(H,27,28).
What are the key properties of 3-methoxy-3-[3-methoxy-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid?
3-methoxy-3-[3-methoxy-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid has a molecular weight of 436.50 g/mol, XLogP of 5.37, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-[3-methoxy-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid is sourced from PubChem (CID 91601490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).