3-[3-methyl-4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid

C23H22O4 — CID 23136401

IUPAC3-[3-methyl-4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid
SMILESCc1cc(CCC(=O)O)ccc1OCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C23H22O4/c1-17-14-18(11-13-23(24)25)10-12-22(17)26-16-19-6-5-9-21(15-19)27-20-7-3-2-4-8-20/h2-10,12,14-15H,11,13,16H2,1H3,(H,24,25)
InChIKeyPSWWIJPJQUAYCG-UHFFFAOYSA-N
MW362.43 g/mol
LogP5.38
Rot. Bonds8

About 3-[3-methyl-4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid

3-[3-methyl-4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid (PubChem CID 23136401) has the molecular formula C23H22O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-[3-methyl-4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-methyl-4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid
PubChem CID23136401
Molecular FormulaC23H22O4
Molecular Weight362.43 g/mol
Exact Mass362.15
IUPAC Name3-[3-methyl-4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid
SMILESCc1cc(CCC(=O)O)ccc1OCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C23H22O4/c1-17-14-18(11-13-23(24)25)10-12-22(17)26-16-19-6-5-9-21(15-19)27-20-7-3-2-4-8-20/h2-10,12,14-15H,11,13,16H2,1H3,(H,24,25)
InChIKeyPSWWIJPJQUAYCG-UHFFFAOYSA-N
XLogP5.38
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.43
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3-methyl-4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid (CID 23136401) is 3-[3-methyl-4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-methyl-4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3-methyl-4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid is Cc1cc(CCC(=O)O)ccc1OCc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 3-[3-methyl-4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid?
The InChIKey is PSWWIJPJQUAYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O4/c1-17-14-18(11-13-23(24)25)10-12-22(17)26-16-19-6-5-9-21(15-19)27-20-7-3-2-4-8-20/h2-10,12,14-15H,11,13,16H2,1H3,(H,24,25).
What are the key properties of 3-[3-methyl-4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid?
3-[3-methyl-4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid has a molecular weight of 362.43 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 23136401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).