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

C30H31FN2O4 — CID 23017462

IUPAC3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(4-fluoro-3-methylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
SMILESCc1cc(C(CC(C)C)NC(=O)c2cc(COc3cccc(C#N)c3)ccc2CCC(=O)O)ccc1F
InChIInChI=1S/C30H31FN2O4/c1-19(2)13-28(24-9-11-27(31)20(3)14-24)33-30(36)26-16-22(7-8-23(26)10-12-29(34)35)18-37-25-6-4-5-21(15-25)17-32/h4-9,11,14-16,19,28H,10,12-13,18H2,1-3H3,(H,33,36)(H,34,35)
InChIKeyAQFQEYKSALVFDX-UHFFFAOYSA-N
MW502.59 g/mol
LogP6.12
Rot. Bonds11

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

3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(4-fluoro-3-methylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid (PubChem CID 23017462) has the molecular formula C30H31FN2O4 and a molecular weight of 502.59 g/mol. Its IUPAC name is 3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(4-fluoro-3-methylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(4-fluoro-3-methylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
PubChem CID23017462
Molecular FormulaC30H31FN2O4
Molecular Weight502.59 g/mol
Exact Mass502.23
IUPAC Name3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(4-fluoro-3-methylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
SMILESCc1cc(C(CC(C)C)NC(=O)c2cc(COc3cccc(C#N)c3)ccc2CCC(=O)O)ccc1F
InChIInChI=1S/C30H31FN2O4/c1-19(2)13-28(24-9-11-27(31)20(3)14-24)33-30(36)26-16-22(7-8-23(26)10-12-29(34)35)18-37-25-6-4-5-21(15-25)17-32/h4-9,11,14-16,19,28H,10,12-13,18H2,1-3H3,(H,33,36)(H,34,35)
InChIKeyAQFQEYKSALVFDX-UHFFFAOYSA-N
XLogP6.12
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.59
LogP ≤ 56.12
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-fluoro-3-methylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(4-fluoro-3-methylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid (CID 23017462) is 3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(4-fluoro-3-methylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(4-fluoro-3-methylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(4-fluoro-3-methylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid is Cc1cc(C(CC(C)C)NC(=O)c2cc(COc3cccc(C#N)c3)ccc2CCC(=O)O)ccc1F.
What is the InChIKey of 3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(4-fluoro-3-methylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
The InChIKey is AQFQEYKSALVFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN2O4/c1-19(2)13-28(24-9-11-27(31)20(3)14-24)33-30(36)26-16-22(7-8-23(26)10-12-29(34)35)18-37-25-6-4-5-21(15-25)17-32/h4-9,11,14-16,19,28H,10,12-13,18H2,1-3H3,(H,33,36)(H,34,35).
What are the key properties of 3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(4-fluoro-3-methylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(4-fluoro-3-methylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 502.59 g/mol, XLogP of 6.12, 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-fluoro-3-methylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 23017462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).