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

C29H32FNO5 — CID 23017033

IUPAC3-[2-[[1-(3-fluoro-4-methoxyphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
SMILESCOc1ccc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)cc1F
InChIInChI=1S/C29H32FNO5/c1-19(2)15-26(22-11-13-27(35-3)25(30)17-22)31-29(34)24-16-20(9-10-21(24)12-14-28(32)33)18-36-23-7-5-4-6-8-23/h4-11,13,16-17,19,26H,12,14-15,18H2,1-3H3,(H,31,34)(H,32,33)
InChIKeyWWXJECJLRYIVOD-UHFFFAOYSA-N
MW493.58 g/mol
LogP5.95
Rot. Bonds12

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

3-[2-[[1-(3-fluoro-4-methoxyphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid (PubChem CID 23017033) has the molecular formula C29H32FNO5 and a molecular weight of 493.58 g/mol. Its IUPAC name is 3-[2-[[1-(3-fluoro-4-methoxyphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[1-(3-fluoro-4-methoxyphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
PubChem CID23017033
Molecular FormulaC29H32FNO5
Molecular Weight493.58 g/mol
Exact Mass493.23
IUPAC Name3-[2-[[1-(3-fluoro-4-methoxyphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
SMILESCOc1ccc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)cc1F
InChIInChI=1S/C29H32FNO5/c1-19(2)15-26(22-11-13-27(35-3)25(30)17-22)31-29(34)24-16-20(9-10-21(24)12-14-28(32)33)18-36-23-7-5-4-6-8-23/h4-11,13,16-17,19,26H,12,14-15,18H2,1-3H3,(H,31,34)(H,32,33)
InChIKeyWWXJECJLRYIVOD-UHFFFAOYSA-N
XLogP5.95
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.58
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-(3-fluoro-4-methoxyphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-[[1-(3-fluoro-4-methoxyphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid (CID 23017033) is 3-[2-[[1-(3-fluoro-4-methoxyphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[[1-(3-fluoro-4-methoxyphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-[[1-(3-fluoro-4-methoxyphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid is COc1ccc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)cc1F.
What is the InChIKey of 3-[2-[[1-(3-fluoro-4-methoxyphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The InChIKey is WWXJECJLRYIVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FNO5/c1-19(2)15-26(22-11-13-27(35-3)25(30)17-22)31-29(34)24-16-20(9-10-21(24)12-14-28(32)33)18-36-23-7-5-4-6-8-23/h4-11,13,16-17,19,26H,12,14-15,18H2,1-3H3,(H,31,34)(H,32,33).
What are the key properties of 3-[2-[[1-(3-fluoro-4-methoxyphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
3-[2-[[1-(3-fluoro-4-methoxyphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid has a molecular weight of 493.58 g/mol, XLogP of 5.95, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[1-(3-fluoro-4-methoxyphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid is sourced from PubChem (CID 23017033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).