3-[4-[(3-cyanophenoxy)methyl]-2-[2-(4-fluoro-3-methylphenyl)-4-methylpentoxy]phenyl]propanoic acid

C30H32FNO4 — CID 23017407

IUPAC3-[4-[(3-cyanophenoxy)methyl]-2-[2-(4-fluoro-3-methylphenyl)-4-methylpentoxy]phenyl]propanoic acid
SMILESCc1cc(C(COc2cc(COc3cccc(C#N)c3)ccc2CCC(=O)O)CC(C)C)ccc1F
InChIInChI=1S/C30H32FNO4/c1-20(2)13-26(25-9-11-28(31)21(3)14-25)19-36-29-16-23(7-8-24(29)10-12-30(33)34)18-35-27-6-4-5-22(15-27)17-32/h4-9,11,14-16,20,26H,10,12-13,18-19H2,1-3H3,(H,33,34)
InChIKeyLOJQEPYOFFMVAJ-UHFFFAOYSA-N
MW489.59 g/mol
LogP6.81
Rot. Bonds12

About 3-[4-[(3-cyanophenoxy)methyl]-2-[2-(4-fluoro-3-methylphenyl)-4-methylpentoxy]phenyl]propanoic acid

3-[4-[(3-cyanophenoxy)methyl]-2-[2-(4-fluoro-3-methylphenyl)-4-methylpentoxy]phenyl]propanoic acid (PubChem CID 23017407) has the molecular formula C30H32FNO4 and a molecular weight of 489.59 g/mol. Its IUPAC name is 3-[4-[(3-cyanophenoxy)methyl]-2-[2-(4-fluoro-3-methylphenyl)-4-methylpentoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3-cyanophenoxy)methyl]-2-[2-(4-fluoro-3-methylphenyl)-4-methylpentoxy]phenyl]propanoic acid
PubChem CID23017407
Molecular FormulaC30H32FNO4
Molecular Weight489.59 g/mol
Exact Mass489.23
IUPAC Name3-[4-[(3-cyanophenoxy)methyl]-2-[2-(4-fluoro-3-methylphenyl)-4-methylpentoxy]phenyl]propanoic acid
SMILESCc1cc(C(COc2cc(COc3cccc(C#N)c3)ccc2CCC(=O)O)CC(C)C)ccc1F
InChIInChI=1S/C30H32FNO4/c1-20(2)13-26(25-9-11-28(31)21(3)14-25)19-36-29-16-23(7-8-24(29)10-12-30(33)34)18-35-27-6-4-5-22(15-27)17-32/h4-9,11,14-16,20,26H,10,12-13,18-19H2,1-3H3,(H,33,34)
InChIKeyLOJQEPYOFFMVAJ-UHFFFAOYSA-N
XLogP6.81
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.59
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-[(3-cyanophenoxy)methyl]-2-[2-(4-fluoro-3-methylphenyl)-4-methylpentoxy]phenyl]propanoic acid with MolForge

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Related Compounds

3-[4-[(3-cyanophenoxy)methyl]-2-(2-hydroxy-2-naphthalen-2-ylethoxy)phenyl]-N-(3,4-difluorophenyl)sulfonylpropanamide
CID 23017094
4-[(3-cyanophenoxy)methyl]-2-fluorobenzoic acid
CID 106698261
CID 69460171
CID 69460171
4-[4-[(3-cyanophenoxy)methyl]-2-(2-naphthalen-2-ylethoxy)phenyl]-N-(3,4-difluorophenyl)sulfonylbutanamide
CID 23017334
3-[4-[(3-cyanophenoxy)methyl]-2-[[4-[2-(3-fluorophenyl)ethyl]oxan-4-yl]carbamoyl]phenyl]propanoic acid
CID 10369721
3-[(3-cyanophenoxy)methyl]-4-fluorobenzoic acid
CID 107451983
3-[2-[[1-(2,3-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017631
3-[2-fluoro-4-[[3-(2,4,6-trimethylphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 58903194
3-[2-(cyanomethoxy)-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid
CID 56640643
3-[(3-fluorophenyl)methoxy]benzonitrile
CID 27108743
4-[(3-cyanophenoxy)methyl]-3-methylbenzonitrile
CID 114481500
3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(2-methylpentyl)phenyl]methoxy]phenyl]propanoic acid
CID 143789065

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-cyanophenoxy)methyl]-2-[2-(4-fluoro-3-methylphenyl)-4-methylpentoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(3-cyanophenoxy)methyl]-2-[2-(4-fluoro-3-methylphenyl)-4-methylpentoxy]phenyl]propanoic acid (CID 23017407) is 3-[4-[(3-cyanophenoxy)methyl]-2-[2-(4-fluoro-3-methylphenyl)-4-methylpentoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(3-cyanophenoxy)methyl]-2-[2-(4-fluoro-3-methylphenyl)-4-methylpentoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(3-cyanophenoxy)methyl]-2-[2-(4-fluoro-3-methylphenyl)-4-methylpentoxy]phenyl]propanoic acid is Cc1cc(C(COc2cc(COc3cccc(C#N)c3)ccc2CCC(=O)O)CC(C)C)ccc1F.
What is the InChIKey of 3-[4-[(3-cyanophenoxy)methyl]-2-[2-(4-fluoro-3-methylphenyl)-4-methylpentoxy]phenyl]propanoic acid?
The InChIKey is LOJQEPYOFFMVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FNO4/c1-20(2)13-26(25-9-11-28(31)21(3)14-25)19-36-29-16-23(7-8-24(29)10-12-30(33)34)18-35-27-6-4-5-22(15-27)17-32/h4-9,11,14-16,20,26H,10,12-13,18-19H2,1-3H3,(H,33,34).
What are the key properties of 3-[4-[(3-cyanophenoxy)methyl]-2-[2-(4-fluoro-3-methylphenyl)-4-methylpentoxy]phenyl]propanoic acid?
3-[4-[(3-cyanophenoxy)methyl]-2-[2-(4-fluoro-3-methylphenyl)-4-methylpentoxy]phenyl]propanoic acid has a molecular weight of 489.59 g/mol, XLogP of 6.81, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-cyanophenoxy)methyl]-2-[2-(4-fluoro-3-methylphenyl)-4-methylpentoxy]phenyl]propanoic acid is sourced from PubChem (CID 23017407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).