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

C28H30FNO4 — CID 23016797

IUPAC3-[2-[[1-(4-fluorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
SMILESCC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C28H30FNO4/c1-19(2)16-26(22-10-13-23(29)14-11-22)30-28(33)25-17-20(8-9-21(25)12-15-27(31)32)18-34-24-6-4-3-5-7-24/h3-11,13-14,17,19,26H,12,15-16,18H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyKOPLSXVYIPSQDU-UHFFFAOYSA-N
MW463.55 g/mol
LogP5.94
Rot. Bonds11

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

3-[2-[[1-(4-fluorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid (PubChem CID 23016797) has the molecular formula C28H30FNO4 and a molecular weight of 463.55 g/mol. Its IUPAC name is 3-[2-[[1-(4-fluorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[1-(4-fluorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
PubChem CID23016797
Molecular FormulaC28H30FNO4
Molecular Weight463.55 g/mol
Exact Mass463.22
IUPAC Name3-[2-[[1-(4-fluorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
SMILESCC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C28H30FNO4/c1-19(2)16-26(22-10-13-23(29)14-11-22)30-28(33)25-17-20(8-9-21(25)12-15-27(31)32)18-34-24-6-4-3-5-7-24/h3-11,13-14,17,19,26H,12,15-16,18H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyKOPLSXVYIPSQDU-UHFFFAOYSA-N
XLogP5.94
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.55
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-(4-fluorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-[[1-(4-fluorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid (CID 23016797) is 3-[2-[[1-(4-fluorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[[1-(4-fluorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-[[1-(4-fluorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid is CC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1ccc(F)cc1.
What is the InChIKey of 3-[2-[[1-(4-fluorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The InChIKey is KOPLSXVYIPSQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FNO4/c1-19(2)16-26(22-10-13-23(29)14-11-22)30-28(33)25-17-20(8-9-21(25)12-15-27(31)32)18-34-24-6-4-3-5-7-24/h3-11,13-14,17,19,26H,12,15-16,18H2,1-2H3,(H,30,33)(H,31,32).
What are the key properties of 3-[2-[[1-(4-fluorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
3-[2-[[1-(4-fluorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid has a molecular weight of 463.55 g/mol, XLogP of 5.94, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[1-(4-fluorophenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid is sourced from PubChem (CID 23016797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).