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

C25H26O5 — CID 18443245

IUPAC2-methoxy-3-[4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid
SMILESCOC(Cc1ccc(OCCCOc2ccc(-c3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C25H26O5/c1-28-24(25(26)27)18-19-8-12-22(13-9-19)29-16-5-17-30-23-14-10-21(11-15-23)20-6-3-2-4-7-20/h2-4,6-15,24H,5,16-18H2,1H3,(H,26,27)
InChIKeyCFJFKSKRLAYDHM-UHFFFAOYSA-N
MW406.48 g/mol
LogP4.84
Rot. Bonds11

About 2-methoxy-3-[4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid

2-methoxy-3-[4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid (PubChem CID 18443245) has the molecular formula C25H26O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is 2-methoxy-3-[4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-methoxy-3-[4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid
PubChem CID18443245
Molecular FormulaC25H26O5
Molecular Weight406.48 g/mol
Exact Mass406.18
IUPAC Name2-methoxy-3-[4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid
SMILESCOC(Cc1ccc(OCCCOc2ccc(-c3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C25H26O5/c1-28-24(25(26)27)18-19-8-12-22(13-9-19)29-16-5-17-30-23-14-10-21(11-15-23)20-6-3-2-4-7-20/h2-4,6-15,24H,5,16-18H2,1H3,(H,26,27)
InChIKeyCFJFKSKRLAYDHM-UHFFFAOYSA-N
XLogP4.84
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.84
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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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid?
The IUPAC name of 2-methoxy-3-[4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid (CID 18443245) is 2-methoxy-3-[4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-methoxy-3-[4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid?
The canonical SMILES for 2-methoxy-3-[4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid is COC(Cc1ccc(OCCCOc2ccc(-c3ccccc3)cc2)cc1)C(=O)O.
What is the InChIKey of 2-methoxy-3-[4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid?
The InChIKey is CFJFKSKRLAYDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O5/c1-28-24(25(26)27)18-19-8-12-22(13-9-19)29-16-5-17-30-23-14-10-21(11-15-23)20-6-3-2-4-7-20/h2-4,6-15,24H,5,16-18H2,1H3,(H,26,27).
What are the key properties of 2-methoxy-3-[4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid?
2-methoxy-3-[4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid has a molecular weight of 406.48 g/mol, XLogP of 4.84, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid is sourced from PubChem (CID 18443245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).