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

C27H34F2O5 — CID 46862983

IUPAC(Z)-7-[(1R,2R,3R)-2-[(E)-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]1C/C=C\CCCC(=O)O
InChIInChI=1S/C27H34F2O5/c1-2-3-17-27(28,29)25(31)16-15-22-21(13-9-4-5-10-14-26(32)33)23(30)18-24(22)34-19-20-11-7-6-8-12-20/h4,6-9,11-12,15-16,21-22,24H,2-3,5,10,13-14,17-19H2,1H3,(H,32,33)/b9-4-,16-15+/t21-,22-,24-/m1/s1
InChIKeyVHHUODFTHNZLIA-ZHZPUNHESA-N
MW476.56 g/mol
LogP5.93
Rot. Bonds15

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

(Z)-7-[(1R,2R,3R)-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid (PubChem CID 46862983) has the molecular formula C27H34F2O5 and a molecular weight of 476.56 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R)-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3R)-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid
PubChem CID46862983
Molecular FormulaC27H34F2O5
Molecular Weight476.56 g/mol
Exact Mass476.24
IUPAC Name(Z)-7-[(1R,2R,3R)-2-[(E)-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]1C/C=C\CCCC(=O)O
InChIInChI=1S/C27H34F2O5/c1-2-3-17-27(28,29)25(31)16-15-22-21(13-9-4-5-10-14-26(32)33)23(30)18-24(22)34-19-20-11-7-6-8-12-20/h4,6-9,11-12,15-16,21-22,24H,2-3,5,10,13-14,17-19H2,1H3,(H,32,33)/b9-4-,16-15+/t21-,22-,24-/m1/s1
InChIKeyVHHUODFTHNZLIA-ZHZPUNHESA-N
XLogP5.93
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.56
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (Z)-7-[(1R,2R,3R)-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3R)-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid (CID 46862983) is (Z)-7-[(1R,2R,3R)-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3R)-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3R)-2-[(E)-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]1C/C=C\CCCC(=O)O.
What is the InChIKey of (Z)-7-[(1R,2R,3R)-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid?
The InChIKey is VHHUODFTHNZLIA-ZHZPUNHESA-N. The full InChI is InChI=1S/C27H34F2O5/c1-2-3-17-27(28,29)25(31)16-15-22-21(13-9-4-5-10-14-26(32)33)23(30)18-24(22)34-19-20-11-7-6-8-12-20/h4,6-9,11-12,15-16,21-22,24H,2-3,5,10,13-14,17-19H2,1H3,(H,32,33)/b9-4-,16-15+/t21-,22-,24-/m1/s1.
What are the key properties of (Z)-7-[(1R,2R,3R)-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3R)-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid has a molecular weight of 476.56 g/mol, XLogP of 5.93, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3R)-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 46862983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).