(Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid

C20H22Cl2F4O4 — CID 23651566

IUPAC(Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@@H]1[C@@H](COc2cc(C(F)(F)F)cc(Cl)c2F)[C@H](O)C[C@H]1Cl
InChIInChI=1S/C20H22Cl2F4O4/c21-14-9-16(27)13(12(14)5-3-1-2-4-6-18(28)29)10-30-17-8-11(20(24,25)26)7-15(22)19(17)23/h1,3,7-8,12-14,16,27H,2,4-6,9-10H2,(H,28,29)/b3-1-/t12-,13-,14-,16-/m1/s1
InChIKeyBFAUVSGNTIKQIL-ZSUZFSBDSA-N
MW473.29 g/mol
LogP5.68
Rot. Bonds9

About (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid (PubChem CID 23651566) has the molecular formula C20H22Cl2F4O4 and a molecular weight of 473.29 g/mol. Its IUPAC name is (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid
PubChem CID23651566
Molecular FormulaC20H22Cl2F4O4
Molecular Weight473.29 g/mol
Exact Mass472.08
IUPAC Name(Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@@H]1[C@@H](COc2cc(C(F)(F)F)cc(Cl)c2F)[C@H](O)C[C@H]1Cl
InChIInChI=1S/C20H22Cl2F4O4/c21-14-9-16(27)13(12(14)5-3-1-2-4-6-18(28)29)10-30-17-8-11(20(24,25)26)7-15(22)19(17)23/h1,3,7-8,12-14,16,27H,2,4-6,9-10H2,(H,28,29)/b3-1-/t12-,13-,14-,16-/m1/s1
InChIKeyBFAUVSGNTIKQIL-ZSUZFSBDSA-N
XLogP5.68
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.29
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid (CID 23651566) is (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@@H]1[C@@H](COc2cc(C(F)(F)F)cc(Cl)c2F)[C@H](O)C[C@H]1Cl.
What is the InChIKey of (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid?
The InChIKey is BFAUVSGNTIKQIL-ZSUZFSBDSA-N. The full InChI is InChI=1S/C20H22Cl2F4O4/c21-14-9-16(27)13(12(14)5-3-1-2-4-6-18(28)29)10-30-17-8-11(20(24,25)26)7-15(22)19(17)23/h1,3,7-8,12-14,16,27H,2,4-6,9-10H2,(H,28,29)/b3-1-/t12-,13-,14-,16-/m1/s1.
What are the key properties of (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid has a molecular weight of 473.29 g/mol, XLogP of 5.68, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 23651566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).