(2S)-3-[4-[3-(2-acetylphenoxy)cyclopentyl]oxyphenyl]-2-methoxypropanoic acid

C23H26O6 — CID 69425280

IUPAC(2S)-3-[4-[3-(2-acetylphenoxy)cyclopentyl]oxyphenyl]-2-methoxypropanoic acid
SMILESCO[C@@H](Cc1ccc(OC2CCC(Oc3ccccc3C(C)=O)C2)cc1)C(=O)O
InChIInChI=1S/C23H26O6/c1-15(24)20-5-3-4-6-21(20)29-19-12-11-18(14-19)28-17-9-7-16(8-10-17)13-22(27-2)23(25)26/h3-10,18-19,22H,11-14H2,1-2H3,(H,25,26)/t18?,19?,22-/m0/s1
InChIKeySTNQQPNOFFELLJ-AJTFCVKESA-N
MW398.46 g/mol
LogP3.91
Rot. Bonds9

About (2S)-3-[4-[3-(2-acetylphenoxy)cyclopentyl]oxyphenyl]-2-methoxypropanoic acid

(2S)-3-[4-[3-(2-acetylphenoxy)cyclopentyl]oxyphenyl]-2-methoxypropanoic acid (PubChem CID 69425280) has the molecular formula C23H26O6 and a molecular weight of 398.46 g/mol. Its IUPAC name is (2S)-3-[4-[3-(2-acetylphenoxy)cyclopentyl]oxyphenyl]-2-methoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[3-(2-acetylphenoxy)cyclopentyl]oxyphenyl]-2-methoxypropanoic acid
PubChem CID69425280
Molecular FormulaC23H26O6
Molecular Weight398.46 g/mol
Exact Mass398.17
IUPAC Name(2S)-3-[4-[3-(2-acetylphenoxy)cyclopentyl]oxyphenyl]-2-methoxypropanoic acid
SMILESCO[C@@H](Cc1ccc(OC2CCC(Oc3ccccc3C(C)=O)C2)cc1)C(=O)O
InChIInChI=1S/C23H26O6/c1-15(24)20-5-3-4-6-21(20)29-19-12-11-18(14-19)28-17-9-7-16(8-10-17)13-22(27-2)23(25)26/h3-10,18-19,22H,11-14H2,1-2H3,(H,25,26)/t18?,19?,22-/m0/s1
InChIKeySTNQQPNOFFELLJ-AJTFCVKESA-N
XLogP3.91
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-cyclopentyloxyphenyl)-2-methoxypropanoic acid;ethane;4-phenylphenol
CID 142194269
(2R)-2-methoxy-3-phenylpropanoic acid
CID 72942339
3-[4-[3-(2-acetylphenoxy)propoxy]-3-methoxyphenyl]-2-methoxypropanoic acid
CID 18443275
(2S)-3-[4-[(1S,2R)-2-[4-(4-fluorobenzoyl)phenoxy]cyclopentyl]oxyphenyl]-2-methoxypropanoic acid
CID 69422531
1-[2-(4-aminocyclohexyl)oxyphenyl]ethanone
CID 117051794
(2S)-3-(4-aminophenyl)-2-methoxypropanoic acid
CID 67008033
(2S)-2-methoxy-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
CID 141062469
strontium;hydride;2-methoxy-3-(4-phenylmethoxyphenyl)propanoic acid
CID 173177558
2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid
CID 3025998
2-methoxy-3-[4-[4-(4-phenylphenoxy)butoxy]phenyl]propanoic acid
CID 18443550
(2S)-3-[4-(carboxymethoxy)phenyl]-2-methoxypropanoic acid
CID 141080172
2-(3,4-dimethylcyclohexyl)oxybenzoic acid
CID 64745909

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[3-(2-acetylphenoxy)cyclopentyl]oxyphenyl]-2-methoxypropanoic acid?
The IUPAC name of (2S)-3-[4-[3-(2-acetylphenoxy)cyclopentyl]oxyphenyl]-2-methoxypropanoic acid (CID 69425280) is (2S)-3-[4-[3-(2-acetylphenoxy)cyclopentyl]oxyphenyl]-2-methoxypropanoic acid.
What is the SMILES notation for (2S)-3-[4-[3-(2-acetylphenoxy)cyclopentyl]oxyphenyl]-2-methoxypropanoic acid?
The canonical SMILES for (2S)-3-[4-[3-(2-acetylphenoxy)cyclopentyl]oxyphenyl]-2-methoxypropanoic acid is CO[C@@H](Cc1ccc(OC2CCC(Oc3ccccc3C(C)=O)C2)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[3-(2-acetylphenoxy)cyclopentyl]oxyphenyl]-2-methoxypropanoic acid?
The InChIKey is STNQQPNOFFELLJ-AJTFCVKESA-N. The full InChI is InChI=1S/C23H26O6/c1-15(24)20-5-3-4-6-21(20)29-19-12-11-18(14-19)28-17-9-7-16(8-10-17)13-22(27-2)23(25)26/h3-10,18-19,22H,11-14H2,1-2H3,(H,25,26)/t18?,19?,22-/m0/s1.
What are the key properties of (2S)-3-[4-[3-(2-acetylphenoxy)cyclopentyl]oxyphenyl]-2-methoxypropanoic acid?
(2S)-3-[4-[3-(2-acetylphenoxy)cyclopentyl]oxyphenyl]-2-methoxypropanoic acid has a molecular weight of 398.46 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[3-(2-acetylphenoxy)cyclopentyl]oxyphenyl]-2-methoxypropanoic acid is sourced from PubChem (CID 69425280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).