2-methyl-4-(4-pentoxy-3-phenylphenyl)butanoic acid

C22H28O3 — CID 174337519

IUPAC2-methyl-4-(4-pentoxy-3-phenylphenyl)butanoic acid
SMILESCCCCCOc1ccc(CCC(C)C(=O)O)cc1-c1ccccc1
InChIInChI=1S/C22H28O3/c1-3-4-8-15-25-21-14-13-18(12-11-17(2)22(23)24)16-20(21)19-9-6-5-7-10-19/h5-7,9-10,13-14,16-17H,3-4,8,11-12,15H2,1-2H3,(H,23,24)
InChIKeyMAZPSLLFZJISEM-UHFFFAOYSA-N
MW340.46 g/mol
LogP5.58
Rot. Bonds10

About 2-methyl-4-(4-pentoxy-3-phenylphenyl)butanoic acid

2-methyl-4-(4-pentoxy-3-phenylphenyl)butanoic acid (PubChem CID 174337519) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is 2-methyl-4-(4-pentoxy-3-phenylphenyl)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-(4-pentoxy-3-phenylphenyl)butanoic acid
PubChem CID174337519
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name2-methyl-4-(4-pentoxy-3-phenylphenyl)butanoic acid
SMILESCCCCCOc1ccc(CCC(C)C(=O)O)cc1-c1ccccc1
InChIInChI=1S/C22H28O3/c1-3-4-8-15-25-21-14-13-18(12-11-17(2)22(23)24)16-20(21)19-9-6-5-7-10-19/h5-7,9-10,13-14,16-17H,3-4,8,11-12,15H2,1-2H3,(H,23,24)
InChIKeyMAZPSLLFZJISEM-UHFFFAOYSA-N
XLogP5.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.46
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4-hexyl-2-phenylphenyl) hydrogen carbonate
CID 66629329
4-[4-(3-chlorobutoxy)-3-phenylphenyl]butanoic acid
CID 22616580
2-(3-phenyl-4-propoxyphenyl)ethanamine
CID 170888303
4-(4-ethoxy-3-methylphenyl)-2-methylbutanoic acid
CID 116926908
ethane;2-methyl-4-(4-phenylphenyl)butanoic acid
CID 144791729
1-octadecoxy-2-phenylbenzene
CID 70983974
3-[3-[5-(2-carboxyethyl)-2-heptoxyphenyl]-4-hydroxyphenyl]propanoic acid
CID 54012776
2-methyl-4-phenylbutanoic acid
CID 66896591
5-(3-methyl-4-octoxyphenyl)-2-propylpentanoic acid
CID 142267675
1-pentoxy-2-(4-phenylphenyl)benzene
CID 173284868
(2S)-4-[4-[4-[4-(2,4-difluorophenyl)phenoxy]butoxy]phenyl]-2-methylbutanoic acid
CID 94036766
2,3,7,10-tetrahexoxy-6,11-diphenyltriphenylene
CID 132990475

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-pentoxy-3-phenylphenyl)butanoic acid?
The IUPAC name of 2-methyl-4-(4-pentoxy-3-phenylphenyl)butanoic acid (CID 174337519) is 2-methyl-4-(4-pentoxy-3-phenylphenyl)butanoic acid.
What is the SMILES notation for 2-methyl-4-(4-pentoxy-3-phenylphenyl)butanoic acid?
The canonical SMILES for 2-methyl-4-(4-pentoxy-3-phenylphenyl)butanoic acid is CCCCCOc1ccc(CCC(C)C(=O)O)cc1-c1ccccc1.
What is the InChIKey of 2-methyl-4-(4-pentoxy-3-phenylphenyl)butanoic acid?
The InChIKey is MAZPSLLFZJISEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O3/c1-3-4-8-15-25-21-14-13-18(12-11-17(2)22(23)24)16-20(21)19-9-6-5-7-10-19/h5-7,9-10,13-14,16-17H,3-4,8,11-12,15H2,1-2H3,(H,23,24).
What are the key properties of 2-methyl-4-(4-pentoxy-3-phenylphenyl)butanoic acid?
2-methyl-4-(4-pentoxy-3-phenylphenyl)butanoic acid has a molecular weight of 340.46 g/mol, XLogP of 5.58, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-pentoxy-3-phenylphenyl)butanoic acid is sourced from PubChem (CID 174337519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).