3-[4-(phenoxymethyl)-2-(1-phenylpropylcarbamoyl)phenyl]propanoic acid

C26H27NO4 — CID 23016747

IUPAC3-[4-(phenoxymethyl)-2-(1-phenylpropylcarbamoyl)phenyl]propanoic acid
SMILESCCC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1ccccc1
InChIInChI=1S/C26H27NO4/c1-2-24(21-9-5-3-6-10-21)27-26(30)23-17-19(13-14-20(23)15-16-25(28)29)18-31-22-11-7-4-8-12-22/h3-14,17,24H,2,15-16,18H2,1H3,(H,27,30)(H,28,29)
InChIKeyBUWAGMJUQPCWLH-UHFFFAOYSA-N
MW417.51 g/mol
LogP5.16
Rot. Bonds10

About 3-[4-(phenoxymethyl)-2-(1-phenylpropylcarbamoyl)phenyl]propanoic acid

3-[4-(phenoxymethyl)-2-(1-phenylpropylcarbamoyl)phenyl]propanoic acid (PubChem CID 23016747) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is 3-[4-(phenoxymethyl)-2-(1-phenylpropylcarbamoyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(phenoxymethyl)-2-(1-phenylpropylcarbamoyl)phenyl]propanoic acid
PubChem CID23016747
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Name3-[4-(phenoxymethyl)-2-(1-phenylpropylcarbamoyl)phenyl]propanoic acid
SMILESCCC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1ccccc1
InChIInChI=1S/C26H27NO4/c1-2-24(21-9-5-3-6-10-21)27-26(30)23-17-19(13-14-20(23)15-16-25(28)29)18-31-22-11-7-4-8-12-22/h3-14,17,24H,2,15-16,18H2,1H3,(H,27,30)(H,28,29)
InChIKeyBUWAGMJUQPCWLH-UHFFFAOYSA-N
XLogP5.16
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[[3-methyl-1-(3,4,5-trimethoxyphenyl)butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017381
3-[2-[[1-(4-ethylthiophen-2-yl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
CID 23016811
3-[4-[(2-methylphenoxy)methyl]-2-[(3-methyl-1-phenylbutyl)carbamoyl]phenyl]propanoic acid
CID 23017368
3-[2-[[1-(2,3-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017631
3-[2-[(3-methyl-1-phenylbutyl)carbamoyl]-4-(2-phenylethyl)phenyl]propanoic acid
CID 23017784
5-[(3-cyanophenoxy)methyl]-N-[1-(3,5-dimethylphenyl)propyl]-2-propylbenzamide
CID 142214210
3-phenylmethoxy-N-[(1S)-1-phenylpropyl]benzamide
CID 93234582
3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]propanoic acid
CID 10051189
N-[1-(4-fluorophenyl)-3-methylbutyl]-2-(3-formamidopropyl)-5-(phenoxymethyl)benzamide
CID 23017421
N-[1-(4-chloro-2-fluorophenyl)-3-methylbutyl]-5-(phenoxymethyl)-2-propylbenzamide
CID 142213902
3-[4-[(2,5-dimethylphenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
CID 23017516
N-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-oxo-3-[(4-phenylphenyl)sulfonylamino]propyl]-5-(phenoxymethyl)benzamide
CID 23017603

Frequently Asked Questions

What is the IUPAC name of 3-[4-(phenoxymethyl)-2-(1-phenylpropylcarbamoyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-(phenoxymethyl)-2-(1-phenylpropylcarbamoyl)phenyl]propanoic acid (CID 23016747) is 3-[4-(phenoxymethyl)-2-(1-phenylpropylcarbamoyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(phenoxymethyl)-2-(1-phenylpropylcarbamoyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(phenoxymethyl)-2-(1-phenylpropylcarbamoyl)phenyl]propanoic acid is CCC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1ccccc1.
What is the InChIKey of 3-[4-(phenoxymethyl)-2-(1-phenylpropylcarbamoyl)phenyl]propanoic acid?
The InChIKey is BUWAGMJUQPCWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4/c1-2-24(21-9-5-3-6-10-21)27-26(30)23-17-19(13-14-20(23)15-16-25(28)29)18-31-22-11-7-4-8-12-22/h3-14,17,24H,2,15-16,18H2,1H3,(H,27,30)(H,28,29).
What are the key properties of 3-[4-(phenoxymethyl)-2-(1-phenylpropylcarbamoyl)phenyl]propanoic acid?
3-[4-(phenoxymethyl)-2-(1-phenylpropylcarbamoyl)phenyl]propanoic acid has a molecular weight of 417.51 g/mol, XLogP of 5.16, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(phenoxymethyl)-2-(1-phenylpropylcarbamoyl)phenyl]propanoic acid is sourced from PubChem (CID 23016747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).