(2S)-3-[4-[(1S,2R)-2-[4-(4-fluorobenzoyl)phenoxy]cyclopentyl]oxyphenyl]-2-methoxypropanoic acid

C28H27FO6 — CID 69422531

IUPAC(2S)-3-[4-[(1S,2R)-2-[4-(4-fluorobenzoyl)phenoxy]cyclopentyl]oxyphenyl]-2-methoxypropanoic acid
SMILESCO[C@@H](Cc1ccc(O[C@H]2CCC[C@H]2Oc2ccc(C(=O)c3ccc(F)cc3)cc2)cc1)C(=O)O
InChIInChI=1S/C28H27FO6/c1-33-26(28(31)32)17-18-5-13-22(14-6-18)34-24-3-2-4-25(24)35-23-15-9-20(10-16-23)27(30)19-7-11-21(29)12-8-19/h5-16,24-26H,2-4,17H2,1H3,(H,31,32)/t24-,25+,26-/m0/s1
InChIKeyKWZYHCGJAIWBPL-NXCFDTQHSA-N
MW478.52 g/mol
LogP5.08
Rot. Bonds10

About (2S)-3-[4-[(1S,2R)-2-[4-(4-fluorobenzoyl)phenoxy]cyclopentyl]oxyphenyl]-2-methoxypropanoic acid

(2S)-3-[4-[(1S,2R)-2-[4-(4-fluorobenzoyl)phenoxy]cyclopentyl]oxyphenyl]-2-methoxypropanoic acid (PubChem CID 69422531) has the molecular formula C28H27FO6 and a molecular weight of 478.52 g/mol. Its IUPAC name is (2S)-3-[4-[(1S,2R)-2-[4-(4-fluorobenzoyl)phenoxy]cyclopentyl]oxyphenyl]-2-methoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[(1S,2R)-2-[4-(4-fluorobenzoyl)phenoxy]cyclopentyl]oxyphenyl]-2-methoxypropanoic acid
PubChem CID69422531
Molecular FormulaC28H27FO6
Molecular Weight478.52 g/mol
Exact Mass478.18
IUPAC Name(2S)-3-[4-[(1S,2R)-2-[4-(4-fluorobenzoyl)phenoxy]cyclopentyl]oxyphenyl]-2-methoxypropanoic acid
SMILESCO[C@@H](Cc1ccc(O[C@H]2CCC[C@H]2Oc2ccc(C(=O)c3ccc(F)cc3)cc2)cc1)C(=O)O
InChIInChI=1S/C28H27FO6/c1-33-26(28(31)32)17-18-5-13-22(14-6-18)34-24-3-2-4-25(24)35-23-15-9-20(10-16-23)27(30)19-7-11-21(29)12-8-19/h5-16,24-26H,2-4,17H2,1H3,(H,31,32)/t24-,25+,26-/m0/s1
InChIKeyKWZYHCGJAIWBPL-NXCFDTQHSA-N
XLogP5.08
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.52
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-[4-[2-(4-benzoylphenoxy)ethyl]phenyl]-2-methoxypropanoic acid
CID 71207526
3-[4-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]-3-methoxyphenyl]-2-methoxypropanoic acid
CID 18443619
ethyl (2R)-3-[4-(2-hydroxycyclopentyl)oxyphenyl]-2-methoxypropanoate
CID 69423378
(2S)-2-methoxy-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
CID 141062469
3-(4-cyclopentyloxyphenyl)-2-methoxypropanoic acid;ethane;4-phenylphenol
CID 142194269
3-[4-[2-(cyclopentylamino)-2-oxoethoxy]phenyl]-2-methoxypropanoic acid
CID 23132768
(2S)-3-[4-[3-(2-acetylphenoxy)cyclopentyl]oxyphenyl]-2-methoxypropanoic acid
CID 69425280
(2S)-3-[4-(carboxymethoxy)phenyl]-2-methoxypropanoic acid
CID 141080172
(2S)-2-methoxy-3-[4-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]propanoic acid
CID 69423428
(2S)-3-[4-(2-hydroxyethoxy)phenyl]-2-methoxypropanoic acid
CID 69421095
(2R)-2-(3,4-dimethylphenoxy)-3-(4-fluorophenyl)propanoic acid
CID 100532922
(2S)-3-[4-[5-[4-[C-(4-fluorophenyl)-N-hydroxycarbonimidoyl]phenoxy]pent-1-ynyl]phenyl]-2-methoxypropanoic acid
CID 86596243

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(1S,2R)-2-[4-(4-fluorobenzoyl)phenoxy]cyclopentyl]oxyphenyl]-2-methoxypropanoic acid?
The IUPAC name of (2S)-3-[4-[(1S,2R)-2-[4-(4-fluorobenzoyl)phenoxy]cyclopentyl]oxyphenyl]-2-methoxypropanoic acid (CID 69422531) is (2S)-3-[4-[(1S,2R)-2-[4-(4-fluorobenzoyl)phenoxy]cyclopentyl]oxyphenyl]-2-methoxypropanoic acid.
What is the SMILES notation for (2S)-3-[4-[(1S,2R)-2-[4-(4-fluorobenzoyl)phenoxy]cyclopentyl]oxyphenyl]-2-methoxypropanoic acid?
The canonical SMILES for (2S)-3-[4-[(1S,2R)-2-[4-(4-fluorobenzoyl)phenoxy]cyclopentyl]oxyphenyl]-2-methoxypropanoic acid is CO[C@@H](Cc1ccc(O[C@H]2CCC[C@H]2Oc2ccc(C(=O)c3ccc(F)cc3)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[(1S,2R)-2-[4-(4-fluorobenzoyl)phenoxy]cyclopentyl]oxyphenyl]-2-methoxypropanoic acid?
The InChIKey is KWZYHCGJAIWBPL-NXCFDTQHSA-N. The full InChI is InChI=1S/C28H27FO6/c1-33-26(28(31)32)17-18-5-13-22(14-6-18)34-24-3-2-4-25(24)35-23-15-9-20(10-16-23)27(30)19-7-11-21(29)12-8-19/h5-16,24-26H,2-4,17H2,1H3,(H,31,32)/t24-,25+,26-/m0/s1.
What are the key properties of (2S)-3-[4-[(1S,2R)-2-[4-(4-fluorobenzoyl)phenoxy]cyclopentyl]oxyphenyl]-2-methoxypropanoic acid?
(2S)-3-[4-[(1S,2R)-2-[4-(4-fluorobenzoyl)phenoxy]cyclopentyl]oxyphenyl]-2-methoxypropanoic acid has a molecular weight of 478.52 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(1S,2R)-2-[4-(4-fluorobenzoyl)phenoxy]cyclopentyl]oxyphenyl]-2-methoxypropanoic acid is sourced from PubChem (CID 69422531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).