3-[4-[1-(2-benzoyl-4-ethylphenoxy)pentan-2-yloxy]-2-methylphenyl]propanoic acid

C30H34O5 — CID 91271731

IUPAC3-[4-[1-(2-benzoyl-4-ethylphenoxy)pentan-2-yloxy]-2-methylphenyl]propanoic acid
SMILESCCCC(COc1ccc(CC)cc1C(=O)c1ccccc1)Oc1ccc(CCC(=O)O)c(C)c1
InChIInChI=1S/C30H34O5/c1-4-9-26(35-25-15-13-23(21(3)18-25)14-17-29(31)32)20-34-28-16-12-22(5-2)19-27(28)30(33)24-10-7-6-8-11-24/h6-8,10-13,15-16,18-19,26H,4-5,9,14,17,20H2,1-3H3,(H,31,32)
InChIKeyDHZLQCYTHFVYKX-UHFFFAOYSA-N
MW474.60 g/mol
LogP6.43
Rot. Bonds13

About 3-[4-[1-(2-benzoyl-4-ethylphenoxy)pentan-2-yloxy]-2-methylphenyl]propanoic acid

3-[4-[1-(2-benzoyl-4-ethylphenoxy)pentan-2-yloxy]-2-methylphenyl]propanoic acid (PubChem CID 91271731) has the molecular formula C30H34O5 and a molecular weight of 474.60 g/mol. Its IUPAC name is 3-[4-[1-(2-benzoyl-4-ethylphenoxy)pentan-2-yloxy]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[1-(2-benzoyl-4-ethylphenoxy)pentan-2-yloxy]-2-methylphenyl]propanoic acid
PubChem CID91271731
Molecular FormulaC30H34O5
Molecular Weight474.60 g/mol
Exact Mass474.24
IUPAC Name3-[4-[1-(2-benzoyl-4-ethylphenoxy)pentan-2-yloxy]-2-methylphenyl]propanoic acid
SMILESCCCC(COc1ccc(CC)cc1C(=O)c1ccccc1)Oc1ccc(CCC(=O)O)c(C)c1
InChIInChI=1S/C30H34O5/c1-4-9-26(35-25-15-13-23(21(3)18-25)14-17-29(31)32)20-34-28-16-12-22(5-2)19-27(28)30(33)24-10-7-6-8-11-24/h6-8,10-13,15-16,18-19,26H,4-5,9,14,17,20H2,1-3H3,(H,31,32)
InChIKeyDHZLQCYTHFVYKX-UHFFFAOYSA-N
XLogP6.43
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[3-[2-benzoyl-4-(trifluoromethoxy)phenoxy]butoxy]-2-methylphenyl]propanoic acid
CID 58753678
3-[4-[(3R)-3-[4-ethyl-2-(N-methoxy-C-phenylcarbonimidoyl)phenoxy]butoxy]-2-methylphenyl]propanoic acid
CID 87922701
3-[4-[(3R)-3-(3-benzoylnaphthalen-2-yl)oxybutoxy]-2-methylphenyl]propanoic acid
CID 58753628
3-[4-[(2R)-4-(4-ethyl-2-phenoxyphenoxy)butan-2-yl]oxy-2-methylphenyl]propanoic acid
CID 58753729
3-[4-[3-[2-(1-benzothiophene-2-carbonyl)-4-ethylphenoxy]butoxy]-2-methylphenyl]propanoic acid
CID 58753835
3-[4-[3-[4-ethyl-2-(2-phenylethenyl)phenoxy]propoxy]-2-methylphenyl]propanoic acid
CID 69424482
3-[4-[(3R)-3-(2-benzoyl-4,5-dichlorophenoxy)butoxy]-2-methylphenyl]propanoic acid
CID 58753703
3-(2-methyl-4-phenylmethoxyphenyl)propanoic acid
CID 59522903
3-[4-[(3R)-3-(4-ethyl-2-phenoxyphenoxy)butyl]sulfanyl-2-methylphenyl]propanoic acid
CID 58753855
3-[4-[3-(4-chloro-2-phenoxyphenoxy)-2-methylpropoxy]-2-methylphenyl]propanoic acid
CID 58753663
[5-ethyl-2-[4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenoxy]butan-2-yloxy]phenyl]-phenylmethanone;formic acid
CID 143007374
2-[3-[(3R)-3-(2-benzoyl-4-ethylphenoxy)butyl]sulfanylphenyl]acetic acid
CID 58753734

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(2-benzoyl-4-ethylphenoxy)pentan-2-yloxy]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[1-(2-benzoyl-4-ethylphenoxy)pentan-2-yloxy]-2-methylphenyl]propanoic acid (CID 91271731) is 3-[4-[1-(2-benzoyl-4-ethylphenoxy)pentan-2-yloxy]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[1-(2-benzoyl-4-ethylphenoxy)pentan-2-yloxy]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[1-(2-benzoyl-4-ethylphenoxy)pentan-2-yloxy]-2-methylphenyl]propanoic acid is CCCC(COc1ccc(CC)cc1C(=O)c1ccccc1)Oc1ccc(CCC(=O)O)c(C)c1.
What is the InChIKey of 3-[4-[1-(2-benzoyl-4-ethylphenoxy)pentan-2-yloxy]-2-methylphenyl]propanoic acid?
The InChIKey is DHZLQCYTHFVYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O5/c1-4-9-26(35-25-15-13-23(21(3)18-25)14-17-29(31)32)20-34-28-16-12-22(5-2)19-27(28)30(33)24-10-7-6-8-11-24/h6-8,10-13,15-16,18-19,26H,4-5,9,14,17,20H2,1-3H3,(H,31,32).
What are the key properties of 3-[4-[1-(2-benzoyl-4-ethylphenoxy)pentan-2-yloxy]-2-methylphenyl]propanoic acid?
3-[4-[1-(2-benzoyl-4-ethylphenoxy)pentan-2-yloxy]-2-methylphenyl]propanoic acid has a molecular weight of 474.60 g/mol, XLogP of 6.43, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(2-benzoyl-4-ethylphenoxy)pentan-2-yloxy]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 91271731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).