propan-2-yl (Z)-7-[(1R,2S,3R,5R)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]hept-5-enoate

C24H29ClF6O4 — CID 23650975

About propan-2-yl (Z)-7-[(1R,2S,3R,5R)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]hept-5-enoate

propan-2-yl (Z)-7-[(1R,2S,3R,5R)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]hept-5-enoate (PubChem CID 23650975) has the molecular formula C24H29ClF6O4 and a molecular weight of 530.93 g/mol. Its IUPAC name is propan-2-yl (Z)-7-[(1R,2S,3R,5R)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: propan-2-yl (Z)-7-[(1R,2S,3R,5R)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]hept-5-enoate
• PubChem CID: 23650975
• Molecular Formula: C24H29ClF6O4
• Molecular Weight: 530.93 g/mol
• Exact Mass: 530.17
• IUPAC Name: propan-2-yl (Z)-7-[(1R,2S,3R,5R)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]hept-5-enoate
• SMILES: CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](O)C[C@H]1Cl
• InChI: InChI=1S/C24H29ClF6O4/c1-14(2)35-22(33)8-6-4-3-5-7-18-19(21(32)12-20(18)25)13-34-17-10-15(23(26,27)28)9-16(11-17)24(29,30)31/h3,5,9-11,14,18-21,32H,4,6-8,12-13H2,1-2H3/b5-3-/t18-,19-,20-,21-/m1/s1
• InChIKey: IEDHCBLZPPIVBA-CSHHJXAXSA-N
• XLogP: 6.78
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.93
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-7-[(1R,2S,3R,5R)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]hept-5-enoate?

The IUPAC name of propan-2-yl (Z)-7-[(1R,2S,3R,5R)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]hept-5-enoate (CID 23650975) is propan-2-yl (Z)-7-[(1R,2S,3R,5R)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]hept-5-enoate.

What is the SMILES notation for propan-2-yl (Z)-7-[(1R,2S,3R,5R)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]hept-5-enoate?

The canonical SMILES for propan-2-yl (Z)-7-[(1R,2S,3R,5R)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]hept-5-enoate is CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](O)C[C@H]1Cl.

What is the InChIKey of propan-2-yl (Z)-7-[(1R,2S,3R,5R)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]hept-5-enoate?

The InChIKey is IEDHCBLZPPIVBA-CSHHJXAXSA-N. The full InChI is InChI=1S/C24H29ClF6O4/c1-14(2)35-22(33)8-6-4-3-5-7-18-19(21(32)12-20(18)25)13-34-17-10-15(23(26,27)28)9-16(11-17)24(29,30)31/h3,5,9-11,14,18-21,32H,4,6-8,12-13H2,1-2H3/b5-3-/t18-,19-,20-,21-/m1/s1.

What are the key properties of propan-2-yl (Z)-7-[(1R,2S,3R,5R)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]hept-5-enoate?

propan-2-yl (Z)-7-[(1R,2S,3R,5R)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]hept-5-enoate has a molecular weight of 530.93 g/mol, XLogP of 6.78, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (Z)-7-[(1R,2S,3R,5R)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 23650975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).