3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(4-fluorophenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid

C29H29FN2O4 — CID 23017457

IUPAC3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(4-fluorophenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
SMILESCC(C)CC(NC(=O)c1cc(COc2cccc(C#N)c2)ccc1CCC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C29H29FN2O4/c1-19(2)14-27(23-8-11-24(30)12-9-23)32-29(35)26-16-21(6-7-22(26)10-13-28(33)34)18-36-25-5-3-4-20(15-25)17-31/h3-9,11-12,15-16,19,27H,10,13-14,18H2,1-2H3,(H,32,35)(H,33,34)
InChIKeyQJALELWCHCKRGI-UHFFFAOYSA-N
MW488.56 g/mol
LogP5.81
Rot. Bonds11

About 3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(4-fluorophenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid

3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(4-fluorophenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid (PubChem CID 23017457) has the molecular formula C29H29FN2O4 and a molecular weight of 488.56 g/mol. Its IUPAC name is 3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(4-fluorophenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(4-fluorophenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
PubChem CID23017457
Molecular FormulaC29H29FN2O4
Molecular Weight488.56 g/mol
Exact Mass488.21
IUPAC Name3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(4-fluorophenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
SMILESCC(C)CC(NC(=O)c1cc(COc2cccc(C#N)c2)ccc1CCC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C29H29FN2O4/c1-19(2)14-27(23-8-11-24(30)12-9-23)32-29(35)26-16-21(6-7-22(26)10-13-28(33)34)18-36-25-5-3-4-20(15-25)17-31/h3-9,11-12,15-16,19,27H,10,13-14,18H2,1-2H3,(H,32,35)(H,33,34)
InChIKeyQJALELWCHCKRGI-UHFFFAOYSA-N
XLogP5.81
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.56
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(4-fluorophenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(4-fluorophenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid (CID 23017457) is 3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(4-fluorophenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(4-fluorophenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(4-fluorophenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid is CC(C)CC(NC(=O)c1cc(COc2cccc(C#N)c2)ccc1CCC(=O)O)c1ccc(F)cc1.
What is the InChIKey of 3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(4-fluorophenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
The InChIKey is QJALELWCHCKRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN2O4/c1-19(2)14-27(23-8-11-24(30)12-9-23)32-29(35)26-16-21(6-7-22(26)10-13-28(33)34)18-36-25-5-3-4-20(15-25)17-31/h3-9,11-12,15-16,19,27H,10,13-14,18H2,1-2H3,(H,32,35)(H,33,34).
What are the key properties of 3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(4-fluorophenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(4-fluorophenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 488.56 g/mol, XLogP of 5.81, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(4-fluorophenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 23017457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).