(2R,3R,3aR,10aS)-2-chloro-3-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2,3,3a,4,5,10a-hexahydro-1H-cyclopenta[b][1]benzoxepine-8-carboxylic acid

C24H23ClF2O4 — CID 178066605

IUPAC(2R,3R,3aR,10aS)-2-chloro-3-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2,3,3a,4,5,10a-hexahydro-1H-cyclopenta[b][1]benzoxepine-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)O[C@H]1C[C@@H](Cl)[C@H](/C=C/C(O)C(F)(F)c3ccccc3)[C@H]1CC2
InChIInChI=1S/C24H23ClF2O4/c25-19-13-21-18(9-8-14-6-7-15(23(29)30)12-20(14)31-21)17(19)10-11-22(28)24(26,27)16-4-2-1-3-5-16/h1-7,10-12,17-19,21-22,28H,8-9,13H2,(H,29,30)/b11-10+/t17-,18-,19-,21+,22?/m1/s1
InChIKeyAMOQJZBEBPUZCY-FGAZBBHRSA-N
MW448.89 g/mol
LogP5.03
Rot. Bonds5

About (2R,3R,3aR,10aS)-2-chloro-3-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2,3,3a,4,5,10a-hexahydro-1H-cyclopenta[b][1]benzoxepine-8-carboxylic acid

(2R,3R,3aR,10aS)-2-chloro-3-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2,3,3a,4,5,10a-hexahydro-1H-cyclopenta[b][1]benzoxepine-8-carboxylic acid (PubChem CID 178066605) has the molecular formula C24H23ClF2O4 and a molecular weight of 448.89 g/mol. Its IUPAC name is (2R,3R,3aR,10aS)-2-chloro-3-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2,3,3a,4,5,10a-hexahydro-1H-cyclopenta[b][1]benzoxepine-8-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,3aR,10aS)-2-chloro-3-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2,3,3a,4,5,10a-hexahydro-1H-cyclopenta[b][1]benzoxepine-8-carboxylic acid
PubChem CID178066605
Molecular FormulaC24H23ClF2O4
Molecular Weight448.89 g/mol
Exact Mass448.13
IUPAC Name(2R,3R,3aR,10aS)-2-chloro-3-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2,3,3a,4,5,10a-hexahydro-1H-cyclopenta[b][1]benzoxepine-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)O[C@H]1C[C@@H](Cl)[C@H](/C=C/C(O)C(F)(F)c3ccccc3)[C@H]1CC2
InChIInChI=1S/C24H23ClF2O4/c25-19-13-21-18(9-8-14-6-7-15(23(29)30)12-20(14)31-21)17(19)10-11-22(28)24(26,27)16-4-2-1-3-5-16/h1-7,10-12,17-19,21-22,28H,8-9,13H2,(H,29,30)/b11-10+/t17-,18-,19-,21+,22?/m1/s1
InChIKeyAMOQJZBEBPUZCY-FGAZBBHRSA-N
XLogP5.03
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.89
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aR,10aS)-2-chloro-3-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2,3,3a,4,5,10a-hexahydro-1H-cyclopenta[b][1]benzoxepine-8-carboxylic acid?
The IUPAC name of (2R,3R,3aR,10aS)-2-chloro-3-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2,3,3a,4,5,10a-hexahydro-1H-cyclopenta[b][1]benzoxepine-8-carboxylic acid (CID 178066605) is (2R,3R,3aR,10aS)-2-chloro-3-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2,3,3a,4,5,10a-hexahydro-1H-cyclopenta[b][1]benzoxepine-8-carboxylic acid.
What is the SMILES notation for (2R,3R,3aR,10aS)-2-chloro-3-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2,3,3a,4,5,10a-hexahydro-1H-cyclopenta[b][1]benzoxepine-8-carboxylic acid?
The canonical SMILES for (2R,3R,3aR,10aS)-2-chloro-3-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2,3,3a,4,5,10a-hexahydro-1H-cyclopenta[b][1]benzoxepine-8-carboxylic acid is O=C(O)c1ccc2c(c1)O[C@H]1C[C@@H](Cl)[C@H](/C=C/C(O)C(F)(F)c3ccccc3)[C@H]1CC2.
What is the InChIKey of (2R,3R,3aR,10aS)-2-chloro-3-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2,3,3a,4,5,10a-hexahydro-1H-cyclopenta[b][1]benzoxepine-8-carboxylic acid?
The InChIKey is AMOQJZBEBPUZCY-FGAZBBHRSA-N. The full InChI is InChI=1S/C24H23ClF2O4/c25-19-13-21-18(9-8-14-6-7-15(23(29)30)12-20(14)31-21)17(19)10-11-22(28)24(26,27)16-4-2-1-3-5-16/h1-7,10-12,17-19,21-22,28H,8-9,13H2,(H,29,30)/b11-10+/t17-,18-,19-,21+,22?/m1/s1.
What are the key properties of (2R,3R,3aR,10aS)-2-chloro-3-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2,3,3a,4,5,10a-hexahydro-1H-cyclopenta[b][1]benzoxepine-8-carboxylic acid?
(2R,3R,3aR,10aS)-2-chloro-3-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2,3,3a,4,5,10a-hexahydro-1H-cyclopenta[b][1]benzoxepine-8-carboxylic acid has a molecular weight of 448.89 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aR,10aS)-2-chloro-3-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2,3,3a,4,5,10a-hexahydro-1H-cyclopenta[b][1]benzoxepine-8-carboxylic acid is sourced from PubChem (CID 178066605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).