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

C34H42F2O5 — CID 66690440

IUPAC2-benzyl-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid
SMILESCCCCC(F)(F)C(=O)CC[C@H]1[C@H](OCc2ccccc2)CC(=O)[C@@H]1CC=CCCC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C34H42F2O5/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/h4-10,12-16,27-29,31H,2-3,11,17-24H2,1H3,(H,39,40)/t27?,28-,29-,31-/m1/s1
InChIKeyFSFMQCMSWJCJID-TUQXGTPXSA-N
MW568.70 g/mol
LogP7.62
Rot. Bonds18

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

2-benzyl-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid (PubChem CID 66690440) has the molecular formula C34H42F2O5 and a molecular weight of 568.70 g/mol. Its IUPAC name is 2-benzyl-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name2-benzyl-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid
PubChem CID66690440
Molecular FormulaC34H42F2O5
Molecular Weight568.70 g/mol
Exact Mass568.30
IUPAC Name2-benzyl-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid
SMILESCCCCC(F)(F)C(=O)CC[C@H]1[C@H](OCc2ccccc2)CC(=O)[C@@H]1CC=CCCC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C34H42F2O5/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/h4-10,12-16,27-29,31H,2-3,11,17-24H2,1H3,(H,39,40)/t27?,28-,29-,31-/m1/s1
InChIKeyFSFMQCMSWJCJID-TUQXGTPXSA-N
XLogP7.62
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.70
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-benzyl-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid?
The IUPAC name of 2-benzyl-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid (CID 66690440) is 2-benzyl-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-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-oxooctyl)-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid?
The canonical SMILES for 2-benzyl-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid is CCCCC(F)(F)C(=O)CC[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-oxooctyl)-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid?
The InChIKey is FSFMQCMSWJCJID-TUQXGTPXSA-N. The full InChI is InChI=1S/C34H42F2O5/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/h4-10,12-16,27-29,31H,2-3,11,17-24H2,1H3,(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-oxooctyl)-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid?
2-benzyl-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid has a molecular weight of 568.70 g/mol, XLogP of 7.62, 18 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-oxooctyl)-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 66690440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).