2-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)-4-ethylcyclopentane-1-carboxylic acid

C15H15ClFNO3 — CID 114512884

IUPAC2-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)-4-ethylcyclopentane-1-carboxylic acid
SMILESCCC1CC(C(=O)O)C(c2nc3cc(F)cc(Cl)c3o2)C1
InChIInChI=1S/C15H15ClFNO3/c1-2-7-3-9(10(4-7)15(19)20)14-18-12-6-8(17)5-11(16)13(12)21-14/h5-7,9-10H,2-4H2,1H3,(H,19,20)
InChIKeyQBPVFSNOQXTQNB-UHFFFAOYSA-N
MW311.74 g/mol
LogP4.22
Rot. Bonds3

About 2-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)-4-ethylcyclopentane-1-carboxylic acid

2-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)-4-ethylcyclopentane-1-carboxylic acid (PubChem CID 114512884) has the molecular formula C15H15ClFNO3 and a molecular weight of 311.74 g/mol. Its IUPAC name is 2-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)-4-ethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)-4-ethylcyclopentane-1-carboxylic acid
PubChem CID114512884
Molecular FormulaC15H15ClFNO3
Molecular Weight311.74 g/mol
Exact Mass311.07
IUPAC Name2-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)-4-ethylcyclopentane-1-carboxylic acid
SMILESCCC1CC(C(=O)O)C(c2nc3cc(F)cc(Cl)c3o2)C1
InChIInChI=1S/C15H15ClFNO3/c1-2-7-3-9(10(4-7)15(19)20)14-18-12-6-8(17)5-11(16)13(12)21-14/h5-7,9-10H,2-4H2,1H3,(H,19,20)
InChIKeyQBPVFSNOQXTQNB-UHFFFAOYSA-N
XLogP4.22
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.74
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)-4-ethylcyclopentane-1-carboxylic acid?
The IUPAC name of 2-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)-4-ethylcyclopentane-1-carboxylic acid (CID 114512884) is 2-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)-4-ethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)-4-ethylcyclopentane-1-carboxylic acid?
The canonical SMILES for 2-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)-4-ethylcyclopentane-1-carboxylic acid is CCC1CC(C(=O)O)C(c2nc3cc(F)cc(Cl)c3o2)C1.
What is the InChIKey of 2-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)-4-ethylcyclopentane-1-carboxylic acid?
The InChIKey is QBPVFSNOQXTQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFNO3/c1-2-7-3-9(10(4-7)15(19)20)14-18-12-6-8(17)5-11(16)13(12)21-14/h5-7,9-10H,2-4H2,1H3,(H,19,20).
What are the key properties of 2-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)-4-ethylcyclopentane-1-carboxylic acid?
2-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)-4-ethylcyclopentane-1-carboxylic acid has a molecular weight of 311.74 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)-4-ethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 114512884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).