4-[(2S,3R,4R)-2-(4-fluorophenyl)-4-[(4-methoxyphenyl)methyl]oxolan-3-yl]-2,3-dimethylbut-2-enoic acid

C24H27FO4 — CID 175950921

IUPAC4-[(2S,3R,4R)-2-(4-fluorophenyl)-4-[(4-methoxyphenyl)methyl]oxolan-3-yl]-2,3-dimethylbut-2-enoic acid
SMILESCOc1ccc(C[C@H]2CO[C@H](c3ccc(F)cc3)[C@@H]2CC(C)=C(C)C(=O)O)cc1
InChIInChI=1S/C24H27FO4/c1-15(16(2)24(26)27)12-22-19(13-17-4-10-21(28-3)11-5-17)14-29-23(22)18-6-8-20(25)9-7-18/h4-11,19,22-23H,12-14H2,1-3H3,(H,26,27)/t19-,22+,23+/m0/s1
InChIKeyISXZLLMYQODVTM-WWPVKYPJSA-N
MW398.47 g/mol
LogP5.19
Rot. Bonds7

About 4-[(2S,3R,4R)-2-(4-fluorophenyl)-4-[(4-methoxyphenyl)methyl]oxolan-3-yl]-2,3-dimethylbut-2-enoic acid

4-[(2S,3R,4R)-2-(4-fluorophenyl)-4-[(4-methoxyphenyl)methyl]oxolan-3-yl]-2,3-dimethylbut-2-enoic acid (PubChem CID 175950921) has the molecular formula C24H27FO4 and a molecular weight of 398.47 g/mol. Its IUPAC name is 4-[(2S,3R,4R)-2-(4-fluorophenyl)-4-[(4-methoxyphenyl)methyl]oxolan-3-yl]-2,3-dimethylbut-2-enoic acid.

Molecular Properties

Compound Name4-[(2S,3R,4R)-2-(4-fluorophenyl)-4-[(4-methoxyphenyl)methyl]oxolan-3-yl]-2,3-dimethylbut-2-enoic acid
PubChem CID175950921
Molecular FormulaC24H27FO4
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name4-[(2S,3R,4R)-2-(4-fluorophenyl)-4-[(4-methoxyphenyl)methyl]oxolan-3-yl]-2,3-dimethylbut-2-enoic acid
SMILESCOc1ccc(C[C@H]2CO[C@H](c3ccc(F)cc3)[C@@H]2CC(C)=C(C)C(=O)O)cc1
InChIInChI=1S/C24H27FO4/c1-15(16(2)24(26)27)12-22-19(13-17-4-10-21(28-3)11-5-17)14-29-23(22)18-6-8-20(25)9-7-18/h4-11,19,22-23H,12-14H2,1-3H3,(H,26,27)/t19-,22+,23+/m0/s1
InChIKeyISXZLLMYQODVTM-WWPVKYPJSA-N
XLogP5.19
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.47
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R,4R)-2-(4-fluorophenyl)-4-[(4-methoxyphenyl)methyl]oxolan-3-yl]-2,3-dimethylbut-2-enoic acid?
The IUPAC name of 4-[(2S,3R,4R)-2-(4-fluorophenyl)-4-[(4-methoxyphenyl)methyl]oxolan-3-yl]-2,3-dimethylbut-2-enoic acid (CID 175950921) is 4-[(2S,3R,4R)-2-(4-fluorophenyl)-4-[(4-methoxyphenyl)methyl]oxolan-3-yl]-2,3-dimethylbut-2-enoic acid.
What is the SMILES notation for 4-[(2S,3R,4R)-2-(4-fluorophenyl)-4-[(4-methoxyphenyl)methyl]oxolan-3-yl]-2,3-dimethylbut-2-enoic acid?
The canonical SMILES for 4-[(2S,3R,4R)-2-(4-fluorophenyl)-4-[(4-methoxyphenyl)methyl]oxolan-3-yl]-2,3-dimethylbut-2-enoic acid is COc1ccc(C[C@H]2CO[C@H](c3ccc(F)cc3)[C@@H]2CC(C)=C(C)C(=O)O)cc1.
What is the InChIKey of 4-[(2S,3R,4R)-2-(4-fluorophenyl)-4-[(4-methoxyphenyl)methyl]oxolan-3-yl]-2,3-dimethylbut-2-enoic acid?
The InChIKey is ISXZLLMYQODVTM-WWPVKYPJSA-N. The full InChI is InChI=1S/C24H27FO4/c1-15(16(2)24(26)27)12-22-19(13-17-4-10-21(28-3)11-5-17)14-29-23(22)18-6-8-20(25)9-7-18/h4-11,19,22-23H,12-14H2,1-3H3,(H,26,27)/t19-,22+,23+/m0/s1.
What are the key properties of 4-[(2S,3R,4R)-2-(4-fluorophenyl)-4-[(4-methoxyphenyl)methyl]oxolan-3-yl]-2,3-dimethylbut-2-enoic acid?
4-[(2S,3R,4R)-2-(4-fluorophenyl)-4-[(4-methoxyphenyl)methyl]oxolan-3-yl]-2,3-dimethylbut-2-enoic acid has a molecular weight of 398.47 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R,4R)-2-(4-fluorophenyl)-4-[(4-methoxyphenyl)methyl]oxolan-3-yl]-2,3-dimethylbut-2-enoic acid is sourced from PubChem (CID 175950921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).