3-[4-[[4-hydroxy-3-(3-phenylpropoxy)phenyl]methyl]phenyl]propanoic acid

C25H26O4 — CID 174471594

IUPAC3-[4-[[4-hydroxy-3-(3-phenylpropoxy)phenyl]methyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(Cc2ccc(O)c(OCCCc3ccccc3)c2)cc1
InChIInChI=1S/C25H26O4/c26-23-14-12-22(17-21-10-8-20(9-11-21)13-15-25(27)28)18-24(23)29-16-4-7-19-5-2-1-3-6-19/h1-3,5-6,8-12,14,18,26H,4,7,13,15-17H2,(H,27,28)
InChIKeySILDDIATLXMEIA-UHFFFAOYSA-N
MW390.48 g/mol
LogP5.01
Rot. Bonds10

About 3-[4-[[4-hydroxy-3-(3-phenylpropoxy)phenyl]methyl]phenyl]propanoic acid

3-[4-[[4-hydroxy-3-(3-phenylpropoxy)phenyl]methyl]phenyl]propanoic acid (PubChem CID 174471594) has the molecular formula C25H26O4 and a molecular weight of 390.48 g/mol. Its IUPAC name is 3-[4-[[4-hydroxy-3-(3-phenylpropoxy)phenyl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[4-hydroxy-3-(3-phenylpropoxy)phenyl]methyl]phenyl]propanoic acid
PubChem CID174471594
Molecular FormulaC25H26O4
Molecular Weight390.48 g/mol
Exact Mass390.18
IUPAC Name3-[4-[[4-hydroxy-3-(3-phenylpropoxy)phenyl]methyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(Cc2ccc(O)c(OCCCc3ccccc3)c2)cc1
InChIInChI=1S/C25H26O4/c26-23-14-12-22(17-21-10-8-20(9-11-21)13-15-25(27)28)18-24(23)29-16-4-7-19-5-2-1-3-6-19/h1-3,5-6,8-12,14,18,26H,4,7,13,15-17H2,(H,27,28)
InChIKeySILDDIATLXMEIA-UHFFFAOYSA-N
XLogP5.01
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.48
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-hydroxy-1-[4-hydroxy-3-(3-phenylpropoxy)phenyl]octan-3-one
CID 163100079
3-[4-(2-phenylethyl)phenyl]propanoic acid
CID 54586982
3-[4-[(4-phenoxyphenyl)methyl]phenyl]propanoic acid
CID 11659982
lanthanum;3-phenylpropanoic acid
CID 174887955
3-[4-(3-methoxypropyl)phenyl]propanoic acid
CID 58454931
4-(3-ethoxy-4-hydroxyphenyl)butan-2-one;2-phenylethanol
CID 137372095
3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]propanoic acid
CID 20985123
3-[5-bromo-3-methoxy-2-(3-phenylpropoxy)phenyl]propanoic acid
CID 20989565
3-phenylpropyl 4-hydroxy-3-methoxybenzoate
CID 11977890
8-(4-hydroxy-3-methoxyphenyl)octanoic acid
CID 25005890
4-[3,4-bis(3-phenylpropoxy)phenyl]butan-1-ol
CID 160796126
3-[3-[5-(2-carboxyethyl)-2-heptoxyphenyl]-4-hydroxyphenyl]propanoic acid
CID 54012776

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-hydroxy-3-(3-phenylpropoxy)phenyl]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[4-hydroxy-3-(3-phenylpropoxy)phenyl]methyl]phenyl]propanoic acid (CID 174471594) is 3-[4-[[4-hydroxy-3-(3-phenylpropoxy)phenyl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[4-hydroxy-3-(3-phenylpropoxy)phenyl]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[4-hydroxy-3-(3-phenylpropoxy)phenyl]methyl]phenyl]propanoic acid is O=C(O)CCc1ccc(Cc2ccc(O)c(OCCCc3ccccc3)c2)cc1.
What is the InChIKey of 3-[4-[[4-hydroxy-3-(3-phenylpropoxy)phenyl]methyl]phenyl]propanoic acid?
The InChIKey is SILDDIATLXMEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O4/c26-23-14-12-22(17-21-10-8-20(9-11-21)13-15-25(27)28)18-24(23)29-16-4-7-19-5-2-1-3-6-19/h1-3,5-6,8-12,14,18,26H,4,7,13,15-17H2,(H,27,28).
What are the key properties of 3-[4-[[4-hydroxy-3-(3-phenylpropoxy)phenyl]methyl]phenyl]propanoic acid?
3-[4-[[4-hydroxy-3-(3-phenylpropoxy)phenyl]methyl]phenyl]propanoic acid has a molecular weight of 390.48 g/mol, XLogP of 5.01, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-hydroxy-3-(3-phenylpropoxy)phenyl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 174471594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).