3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid

C31H34N2O4 — CID 23017557

IUPAC3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
SMILESCc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3cccc(C#N)c3)ccc2CCC(=O)O)c1
InChIInChI=1S/C31H34N2O4/c1-20(2)12-29(26-14-21(3)13-22(4)15-26)33-31(36)28-17-24(8-9-25(28)10-11-30(34)35)19-37-27-7-5-6-23(16-27)18-32/h5-9,13-17,20,29H,10-12,19H2,1-4H3,(H,33,36)(H,34,35)
InChIKeyRTNUVYOOKJGYIN-UHFFFAOYSA-N
MW498.62 g/mol
LogP6.29
Rot. Bonds11

About 3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid

3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid (PubChem CID 23017557) has the molecular formula C31H34N2O4 and a molecular weight of 498.62 g/mol. Its IUPAC name is 3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
PubChem CID23017557
Molecular FormulaC31H34N2O4
Molecular Weight498.62 g/mol
Exact Mass498.25
IUPAC Name3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
SMILESCc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3cccc(C#N)c3)ccc2CCC(=O)O)c1
InChIInChI=1S/C31H34N2O4/c1-20(2)12-29(26-14-21(3)13-22(4)15-26)33-31(36)28-17-24(8-9-25(28)10-11-30(34)35)19-37-27-7-5-6-23(16-27)18-32/h5-9,13-17,20,29H,10-12,19H2,1-4H3,(H,33,36)(H,34,35)
InChIKeyRTNUVYOOKJGYIN-UHFFFAOYSA-N
XLogP6.29
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 56.29
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-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid (CID 23017557) is 3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid is Cc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3cccc(C#N)c3)ccc2CCC(=O)O)c1.
What is the InChIKey of 3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
The InChIKey is RTNUVYOOKJGYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O4/c1-20(2)12-29(26-14-21(3)13-22(4)15-26)33-31(36)28-17-24(8-9-25(28)10-11-30(34)35)19-37-27-7-5-6-23(16-27)18-32/h5-9,13-17,20,29H,10-12,19H2,1-4H3,(H,33,36)(H,34,35).
What are the key properties of 3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 498.62 g/mol, XLogP of 6.29, 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-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 23017557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).