2-benzyl-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooct-1-enyl)-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid

C34H40F2O5 — CID 66690071

IUPAC2-benzyl-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooct-1-enyl)-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid
SMILESCCCCC(F)(F)C(=O)C=C[C@H]1[C@H](OCc2ccccc2)CC(=O)[C@@H]1CC=CCCC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C34H40F2O5/c1-2-3-21-34(35,36)32(38)20-19-29-28(30(37)23-31(29)41-24-26-15-9-5-10-16-26)18-12-6-11-17-27(33(39)40)22-25-13-7-4-8-14-25/h4-10,12-16,19-20,27-29,31H,2-3,11,17-18,21-24H2,1H3,(H,39,40)/t27?,28-,29-,31-/m1/s1
InChIKeyXDLCVBPDJCNNRU-TUQXGTPXSA-N
MW566.69 g/mol
LogP7.40
Rot. Bonds17

About 2-benzyl-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooct-1-enyl)-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid

2-benzyl-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooct-1-enyl)-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid (PubChem CID 66690071) has the molecular formula C34H40F2O5 and a molecular weight of 566.69 g/mol. Its IUPAC name is 2-benzyl-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooct-1-enyl)-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name2-benzyl-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooct-1-enyl)-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid
PubChem CID66690071
Molecular FormulaC34H40F2O5
Molecular Weight566.69 g/mol
Exact Mass566.28
IUPAC Name2-benzyl-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooct-1-enyl)-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid
SMILESCCCCC(F)(F)C(=O)C=C[C@H]1[C@H](OCc2ccccc2)CC(=O)[C@@H]1CC=CCCC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C34H40F2O5/c1-2-3-21-34(35,36)32(38)20-19-29-28(30(37)23-31(29)41-24-26-15-9-5-10-16-26)18-12-6-11-17-27(33(39)40)22-25-13-7-4-8-14-25/h4-10,12-16,19-20,27-29,31H,2-3,11,17-18,21-24H2,1H3,(H,39,40)/t27?,28-,29-,31-/m1/s1
InChIKeyXDLCVBPDJCNNRU-TUQXGTPXSA-N
XLogP7.40
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.69
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooct-1-enyl)-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid?
The IUPAC name of 2-benzyl-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooct-1-enyl)-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid (CID 66690071) is 2-benzyl-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooct-1-enyl)-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 2-benzyl-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooct-1-enyl)-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid?
The canonical SMILES for 2-benzyl-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooct-1-enyl)-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid is CCCCC(F)(F)C(=O)C=C[C@H]1[C@H](OCc2ccccc2)CC(=O)[C@@H]1CC=CCCC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooct-1-enyl)-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid?
The InChIKey is XDLCVBPDJCNNRU-TUQXGTPXSA-N. The full InChI is InChI=1S/C34H40F2O5/c1-2-3-21-34(35,36)32(38)20-19-29-28(30(37)23-31(29)41-24-26-15-9-5-10-16-26)18-12-6-11-17-27(33(39)40)22-25-13-7-4-8-14-25/h4-10,12-16,19-20,27-29,31H,2-3,11,17-18,21-24H2,1H3,(H,39,40)/t27?,28-,29-,31-/m1/s1.
What are the key properties of 2-benzyl-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooct-1-enyl)-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid?
2-benzyl-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooct-1-enyl)-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid has a molecular weight of 566.69 g/mol, XLogP of 7.40, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooct-1-enyl)-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 66690071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).