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

C29H32FNO4 — CID 23017321

IUPAC3-[2-[[1-(3-fluoro-4-methylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
SMILESCc1ccc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)cc1F
InChIInChI=1S/C29H32FNO4/c1-19(2)15-27(23-11-9-20(3)26(30)17-23)31-29(34)25-16-21(10-12-22(25)13-14-28(32)33)18-35-24-7-5-4-6-8-24/h4-12,16-17,19,27H,13-15,18H2,1-3H3,(H,31,34)(H,32,33)
InChIKeyOWFLBMKLSVEXQW-UHFFFAOYSA-N
MW477.58 g/mol
LogP6.25
Rot. Bonds11

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

3-[2-[[1-(3-fluoro-4-methylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid (PubChem CID 23017321) has the molecular formula C29H32FNO4 and a molecular weight of 477.58 g/mol. Its IUPAC name is 3-[2-[[1-(3-fluoro-4-methylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[1-(3-fluoro-4-methylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
PubChem CID23017321
Molecular FormulaC29H32FNO4
Molecular Weight477.58 g/mol
Exact Mass477.23
IUPAC Name3-[2-[[1-(3-fluoro-4-methylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
SMILESCc1ccc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)cc1F
InChIInChI=1S/C29H32FNO4/c1-19(2)15-27(23-11-9-20(3)26(30)17-23)31-29(34)25-16-21(10-12-22(25)13-14-28(32)33)18-35-24-7-5-4-6-8-24/h4-12,16-17,19,27H,13-15,18H2,1-3H3,(H,31,34)(H,32,33)
InChIKeyOWFLBMKLSVEXQW-UHFFFAOYSA-N
XLogP6.25
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.58
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-(3-fluoro-4-methylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-[[1-(3-fluoro-4-methylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid (CID 23017321) is 3-[2-[[1-(3-fluoro-4-methylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[[1-(3-fluoro-4-methylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-[[1-(3-fluoro-4-methylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid is Cc1ccc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)cc1F.
What is the InChIKey of 3-[2-[[1-(3-fluoro-4-methylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The InChIKey is OWFLBMKLSVEXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FNO4/c1-19(2)15-27(23-11-9-20(3)26(30)17-23)31-29(34)25-16-21(10-12-22(25)13-14-28(32)33)18-35-24-7-5-4-6-8-24/h4-12,16-17,19,27H,13-15,18H2,1-3H3,(H,31,34)(H,32,33).
What are the key properties of 3-[2-[[1-(3-fluoro-4-methylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
3-[2-[[1-(3-fluoro-4-methylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid has a molecular weight of 477.58 g/mol, XLogP of 6.25, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[1-(3-fluoro-4-methylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid is sourced from PubChem (CID 23017321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).