3-fluoro-4,5-bis[(1-propan-2-ylcyclopentyl)oxy]benzoate

C23H32FO4- — CID 170685994

IUPAC3-fluoro-4,5-bis[(1-propan-2-ylcyclopentyl)oxy]benzoate
SMILESCC(C)C1(Oc2cc(C(=O)[O-])cc(F)c2OC2(C(C)C)CCCC2)CCCC1
InChIInChI=1S/C23H33FO4/c1-15(2)22(9-5-6-10-22)27-19-14-17(21(25)26)13-18(24)20(19)28-23(16(3)4)11-7-8-12-23/h13-16H,5-12H2,1-4H3,(H,25,26)/p-1
InChIKeyVZWBKOZZZJLVER-UHFFFAOYSA-M
MW391.50 g/mol
LogP4.88
Rot. Bonds7

About 3-fluoro-4,5-bis[(1-propan-2-ylcyclopentyl)oxy]benzoate

3-fluoro-4,5-bis[(1-propan-2-ylcyclopentyl)oxy]benzoate (PubChem CID 170685994) has the molecular formula C23H32FO4- and a molecular weight of 391.50 g/mol. Its IUPAC name is 3-fluoro-4,5-bis[(1-propan-2-ylcyclopentyl)oxy]benzoate.

Molecular Properties

Compound Name3-fluoro-4,5-bis[(1-propan-2-ylcyclopentyl)oxy]benzoate
PubChem CID170685994
Molecular FormulaC23H32FO4-
Molecular Weight391.50 g/mol
Exact Mass391.23
IUPAC Name3-fluoro-4,5-bis[(1-propan-2-ylcyclopentyl)oxy]benzoate
SMILESCC(C)C1(Oc2cc(C(=O)[O-])cc(F)c2OC2(C(C)C)CCCC2)CCCC1
InChIInChI=1S/C23H33FO4/c1-15(2)22(9-5-6-10-22)27-19-14-17(21(25)26)13-18(24)20(19)28-23(16(3)4)11-7-8-12-23/h13-16H,5-12H2,1-4H3,(H,25,26)/p-1
InChIKeyVZWBKOZZZJLVER-UHFFFAOYSA-M
XLogP4.88
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-fluoro-4,5-bis[(1-propan-2-ylcyclopentyl)oxy]benzoate 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 3-fluoro-4,5-bis[(1-propan-2-ylcyclopentyl)oxy]benzoate?
The IUPAC name of 3-fluoro-4,5-bis[(1-propan-2-ylcyclopentyl)oxy]benzoate (CID 170685994) is 3-fluoro-4,5-bis[(1-propan-2-ylcyclopentyl)oxy]benzoate.
What is the SMILES notation for 3-fluoro-4,5-bis[(1-propan-2-ylcyclopentyl)oxy]benzoate?
The canonical SMILES for 3-fluoro-4,5-bis[(1-propan-2-ylcyclopentyl)oxy]benzoate is CC(C)C1(Oc2cc(C(=O)[O-])cc(F)c2OC2(C(C)C)CCCC2)CCCC1.
What is the InChIKey of 3-fluoro-4,5-bis[(1-propan-2-ylcyclopentyl)oxy]benzoate?
The InChIKey is VZWBKOZZZJLVER-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H33FO4/c1-15(2)22(9-5-6-10-22)27-19-14-17(21(25)26)13-18(24)20(19)28-23(16(3)4)11-7-8-12-23/h13-16H,5-12H2,1-4H3,(H,25,26)/p-1.
What are the key properties of 3-fluoro-4,5-bis[(1-propan-2-ylcyclopentyl)oxy]benzoate?
3-fluoro-4,5-bis[(1-propan-2-ylcyclopentyl)oxy]benzoate has a molecular weight of 391.50 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4,5-bis[(1-propan-2-ylcyclopentyl)oxy]benzoate is sourced from PubChem (CID 170685994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).