3-(4-cyclopentyloxyphenyl)-2-methoxypropanoic acid;ethane;4-phenylphenol

C29H36O5 — CID 142194269

IUPAC3-(4-cyclopentyloxyphenyl)-2-methoxypropanoic acid;ethane;4-phenylphenol
SMILESCC.COC(Cc1ccc(OC2CCCC2)cc1)C(=O)O.Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C15H20O4.C12H10O.C2H6/c1-18-14(15(16)17)10-11-6-8-13(9-7-11)19-12-4-2-3-5-12;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-2/h6-9,12,14H,2-5,10H2,1H3,(H,16,17);1-9,13H;1-2H3
InChIKeyYNKJUXLXULIFGF-UHFFFAOYSA-N
MW464.60 g/mol
LogP6.74
Rot. Bonds7

About 3-(4-cyclopentyloxyphenyl)-2-methoxypropanoic acid;ethane;4-phenylphenol

3-(4-cyclopentyloxyphenyl)-2-methoxypropanoic acid;ethane;4-phenylphenol (PubChem CID 142194269) has the molecular formula C29H36O5 and a molecular weight of 464.60 g/mol. Its IUPAC name is 3-(4-cyclopentyloxyphenyl)-2-methoxypropanoic acid;ethane;4-phenylphenol.

Molecular Properties

Compound Name3-(4-cyclopentyloxyphenyl)-2-methoxypropanoic acid;ethane;4-phenylphenol
PubChem CID142194269
Molecular FormulaC29H36O5
Molecular Weight464.60 g/mol
Exact Mass464.26
IUPAC Name3-(4-cyclopentyloxyphenyl)-2-methoxypropanoic acid;ethane;4-phenylphenol
SMILESCC.COC(Cc1ccc(OC2CCCC2)cc1)C(=O)O.Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C15H20O4.C12H10O.C2H6/c1-18-14(15(16)17)10-11-6-8-13(9-7-11)19-12-4-2-3-5-12;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-2/h6-9,12,14H,2-5,10H2,1H3,(H,16,17);1-9,13H;1-2H3
InChIKeyYNKJUXLXULIFGF-UHFFFAOYSA-N
XLogP6.74
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.60
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-3-[4-[4-(4-phenylphenoxy)butoxy]phenyl]propanoic acid
CID 18443550
barium(2+);hydride;3-(4-hydroxyphenyl)-2-methoxypropanoic acid
CID 173177553
3-(4-hydroxyphenyl)-2-methoxypropanoic acid;N-methylmethanamine
CID 173177710
(2S)-3-[4-[3-(2-acetylphenoxy)cyclopentyl]oxyphenyl]-2-methoxypropanoic acid
CID 69425280
(2R)-2-methoxy-3-phenylpropanoic acid
CID 72942339
3-(4-methoxyphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 133241025
(2S)-3-[4-[(1S,2R)-2-[4-(4-fluorobenzoyl)phenoxy]cyclopentyl]oxyphenyl]-2-methoxypropanoic acid
CID 69422531
strontium;hydride;2-methoxy-3-(4-phenylmethoxyphenyl)propanoic acid
CID 173177558
3-[4-[2-(cyclopentylamino)-2-oxoethoxy]phenyl]-2-methoxypropanoic acid
CID 23132768
4-cycloheptyloxyphenol
CID 67178425
1-(4-cyclopentyloxyphenyl)propan-2-ol
CID 80502782
(2R)-3-(4-ethylphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100530411

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclopentyloxyphenyl)-2-methoxypropanoic acid;ethane;4-phenylphenol?
The IUPAC name of 3-(4-cyclopentyloxyphenyl)-2-methoxypropanoic acid;ethane;4-phenylphenol (CID 142194269) is 3-(4-cyclopentyloxyphenyl)-2-methoxypropanoic acid;ethane;4-phenylphenol.
What is the SMILES notation for 3-(4-cyclopentyloxyphenyl)-2-methoxypropanoic acid;ethane;4-phenylphenol?
The canonical SMILES for 3-(4-cyclopentyloxyphenyl)-2-methoxypropanoic acid;ethane;4-phenylphenol is CC.COC(Cc1ccc(OC2CCCC2)cc1)C(=O)O.Oc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-(4-cyclopentyloxyphenyl)-2-methoxypropanoic acid;ethane;4-phenylphenol?
The InChIKey is YNKJUXLXULIFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4.C12H10O.C2H6/c1-18-14(15(16)17)10-11-6-8-13(9-7-11)19-12-4-2-3-5-12;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-2/h6-9,12,14H,2-5,10H2,1H3,(H,16,17);1-9,13H;1-2H3.
What are the key properties of 3-(4-cyclopentyloxyphenyl)-2-methoxypropanoic acid;ethane;4-phenylphenol?
3-(4-cyclopentyloxyphenyl)-2-methoxypropanoic acid;ethane;4-phenylphenol has a molecular weight of 464.60 g/mol, XLogP of 6.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclopentyloxyphenyl)-2-methoxypropanoic acid;ethane;4-phenylphenol is sourced from PubChem (CID 142194269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).