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

C34H40F2O5 — CID 46862984

IUPACbenzyl (Z)-7-[(1R,2R,3R)-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoate
SMILESCCCCC(F)(F)C(=O)/C=C/[C@H]1[C@H](OCc2ccccc2)CC(=O)[C@@H]1C/C=C\CCCC(=O)OCc1ccccc1
InChIInChI=1S/C34H40F2O5/c1-2-3-22-34(35,36)32(38)21-20-29-28(30(37)23-31(29)40-24-26-14-8-6-9-15-26)18-12-4-5-13-19-33(39)41-25-27-16-10-7-11-17-27/h4,6-12,14-17,20-21,28-29,31H,2-3,5,13,18-19,22-25H2,1H3/b12-4-,21-20+/t28-,29-,31-/m1/s1
InChIKeyBMDIHHYDCMBILU-XPPQGFHKSA-N
MW566.69 g/mol
LogP7.59
Rot. Bonds17

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

benzyl (Z)-7-[(1R,2R,3R)-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoate (PubChem CID 46862984) has the molecular formula C34H40F2O5 and a molecular weight of 566.69 g/mol. Its IUPAC name is benzyl (Z)-7-[(1R,2R,3R)-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namebenzyl (Z)-7-[(1R,2R,3R)-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoate
PubChem CID46862984
Molecular FormulaC34H40F2O5
Molecular Weight566.69 g/mol
Exact Mass566.28
IUPAC Namebenzyl (Z)-7-[(1R,2R,3R)-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoate
SMILESCCCCC(F)(F)C(=O)/C=C/[C@H]1[C@H](OCc2ccccc2)CC(=O)[C@@H]1C/C=C\CCCC(=O)OCc1ccccc1
InChIInChI=1S/C34H40F2O5/c1-2-3-22-34(35,36)32(38)21-20-29-28(30(37)23-31(29)40-24-26-14-8-6-9-15-26)18-12-4-5-13-19-33(39)41-25-27-16-10-7-11-17-27/h4,6-12,14-17,20-21,28-29,31H,2-3,5,13,18-19,22-25H2,1H3/b12-4-,21-20+/t28-,29-,31-/m1/s1
InChIKeyBMDIHHYDCMBILU-XPPQGFHKSA-N
XLogP7.59
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.69
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 benzyl (Z)-7-[(1R,2R,3R)-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoate?
The IUPAC name of benzyl (Z)-7-[(1R,2R,3R)-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoate (CID 46862984) is benzyl (Z)-7-[(1R,2R,3R)-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoate.
What is the SMILES notation for benzyl (Z)-7-[(1R,2R,3R)-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoate?
The canonical SMILES for benzyl (Z)-7-[(1R,2R,3R)-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoate is CCCCC(F)(F)C(=O)/C=C/[C@H]1[C@H](OCc2ccccc2)CC(=O)[C@@H]1C/C=C\CCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (Z)-7-[(1R,2R,3R)-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoate?
The InChIKey is BMDIHHYDCMBILU-XPPQGFHKSA-N. The full InChI is InChI=1S/C34H40F2O5/c1-2-3-22-34(35,36)32(38)21-20-29-28(30(37)23-31(29)40-24-26-14-8-6-9-15-26)18-12-4-5-13-19-33(39)41-25-27-16-10-7-11-17-27/h4,6-12,14-17,20-21,28-29,31H,2-3,5,13,18-19,22-25H2,1H3/b12-4-,21-20+/t28-,29-,31-/m1/s1.
What are the key properties of benzyl (Z)-7-[(1R,2R,3R)-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoate?
benzyl (Z)-7-[(1R,2R,3R)-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoate has a molecular weight of 566.69 g/mol, XLogP of 7.59, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (Z)-7-[(1R,2R,3R)-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 46862984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).