3-[4-[2-[2-(4-ethylphenyl)-2-oxoethyl]pentyl]phenyl]propanoic acid

C24H30O3 — CID 143472658

IUPAC3-[4-[2-[2-(4-ethylphenyl)-2-oxoethyl]pentyl]phenyl]propanoic acid
SMILESCCCC(CC(=O)c1ccc(CC)cc1)Cc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C24H30O3/c1-3-5-21(17-23(25)22-13-10-18(4-2)11-14-22)16-20-8-6-19(7-9-20)12-15-24(26)27/h6-11,13-14,21H,3-5,12,15-17H2,1-2H3,(H,26,27)
InChIKeyWRTWBSRMOKYMNN-UHFFFAOYSA-N
MW366.50 g/mol
LogP5.50
Rot. Bonds11

About 3-[4-[2-[2-(4-ethylphenyl)-2-oxoethyl]pentyl]phenyl]propanoic acid

3-[4-[2-[2-(4-ethylphenyl)-2-oxoethyl]pentyl]phenyl]propanoic acid (PubChem CID 143472658) has the molecular formula C24H30O3 and a molecular weight of 366.50 g/mol. Its IUPAC name is 3-[4-[2-[2-(4-ethylphenyl)-2-oxoethyl]pentyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[2-(4-ethylphenyl)-2-oxoethyl]pentyl]phenyl]propanoic acid
PubChem CID143472658
Molecular FormulaC24H30O3
Molecular Weight366.50 g/mol
Exact Mass366.22
IUPAC Name3-[4-[2-[2-(4-ethylphenyl)-2-oxoethyl]pentyl]phenyl]propanoic acid
SMILESCCCC(CC(=O)c1ccc(CC)cc1)Cc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C24H30O3/c1-3-5-21(17-23(25)22-13-10-18(4-2)11-14-22)16-20-8-6-19(7-9-20)12-15-24(26)27/h6-11,13-14,21H,3-5,12,15-17H2,1-2H3,(H,26,27)
InChIKeyWRTWBSRMOKYMNN-UHFFFAOYSA-N
XLogP5.50
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.50
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-(3-methylbutanoyl)phenyl]propanoic acid
CID 94686145
(3S)-3-benzyl-1-phenylnonan-1-one
CID 101258041
1-(4-ethylphenyl)-3-phenylpropan-1-one;3-methyl-1,4-diphenylbutan-1-one;2-methyl-1,3-diphenylpropan-1-one
CID 54238371
ethane;3-(4-ethylphenyl)propanoic acid;methoxyethane
CID 176991202
3-(4-methoxycarbonylphenyl)propanoic acid
CID 22716688
6-[4-(4-ethylphenyl)phenyl]-6-oxohexanoic acid
CID 23503105
5-(4-butylphenyl)-3-methyl-5-oxopentanoic acid
CID 2757308
3-(4-pent-2-en-3-ylphenyl)propanoic acid
CID 68735558
4-(4-heptylphenyl)-4-oxobutanoic acid
CID 2801472
7-(4-butylphenyl)-7-oxoheptanoic acid
CID 24727167
butane;ethane;3-(4-methylphenyl)propanoic acid
CID 143489809
1-(4-butylphenyl)-3-methylbutan-1-one
CID 43160107

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-(4-ethylphenyl)-2-oxoethyl]pentyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-[2-(4-ethylphenyl)-2-oxoethyl]pentyl]phenyl]propanoic acid (CID 143472658) is 3-[4-[2-[2-(4-ethylphenyl)-2-oxoethyl]pentyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-[2-(4-ethylphenyl)-2-oxoethyl]pentyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-[2-(4-ethylphenyl)-2-oxoethyl]pentyl]phenyl]propanoic acid is CCCC(CC(=O)c1ccc(CC)cc1)Cc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[2-[2-(4-ethylphenyl)-2-oxoethyl]pentyl]phenyl]propanoic acid?
The InChIKey is WRTWBSRMOKYMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O3/c1-3-5-21(17-23(25)22-13-10-18(4-2)11-14-22)16-20-8-6-19(7-9-20)12-15-24(26)27/h6-11,13-14,21H,3-5,12,15-17H2,1-2H3,(H,26,27).
What are the key properties of 3-[4-[2-[2-(4-ethylphenyl)-2-oxoethyl]pentyl]phenyl]propanoic acid?
3-[4-[2-[2-(4-ethylphenyl)-2-oxoethyl]pentyl]phenyl]propanoic acid has a molecular weight of 366.50 g/mol, XLogP of 5.50, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[2-(4-ethylphenyl)-2-oxoethyl]pentyl]phenyl]propanoic acid is sourced from PubChem (CID 143472658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).