(2-oxochromen-4-yl) 2,2,3,3,3-pentafluoropropanoate

C12H5F5O4 — CID 91739886

IUPAC(2-oxochromen-4-yl) 2,2,3,3,3-pentafluoropropanoate
SMILESO=C(Oc1cc(=O)oc2ccccc12)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H5F5O4/c13-11(14,12(15,16)17)10(19)21-8-5-9(18)20-7-4-2-1-3-6(7)8/h1-5H
InChIKeyUPQMSHVFIYAWIP-UHFFFAOYSA-N
MW308.16 g/mol
LogP2.90
Rot. Bonds2

About (2-oxochromen-4-yl) 2,2,3,3,3-pentafluoropropanoate

(2-oxochromen-4-yl) 2,2,3,3,3-pentafluoropropanoate (PubChem CID 91739886) has the molecular formula C12H5F5O4 and a molecular weight of 308.16 g/mol. Its IUPAC name is (2-oxochromen-4-yl) 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name(2-oxochromen-4-yl) 2,2,3,3,3-pentafluoropropanoate
PubChem CID91739886
Molecular FormulaC12H5F5O4
Molecular Weight308.16 g/mol
Exact Mass308.01
IUPAC Name(2-oxochromen-4-yl) 2,2,3,3,3-pentafluoropropanoate
SMILESO=C(Oc1cc(=O)oc2ccccc12)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H5F5O4/c13-11(14,12(15,16)17)10(19)21-8-5-9(18)20-7-4-2-1-3-6(7)8/h1-5H
InChIKeyUPQMSHVFIYAWIP-UHFFFAOYSA-N
XLogP2.90
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.16
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (2-oxochromen-4-yl) 2,2,3,3,3-pentafluoropropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-oxochromen-4-yl) 2,2-dichloroacetate
CID 119090067
(2-oxochromen-4-yl) 2-bromoacetate
CID 71403305
4-fluorosulfonyloxy-2-oxochromene
CID 121429839
4-ethoxychromen-2-one
CID 688703
(2-oxochromen-4-yl) 4-propan-2-yloxybenzoate
CID 888914
(2-oxochromen-4-yl) 4-phenylmethoxybenzoate
CID 3794106
N-[2-(2-oxochromen-4-yl)oxyethyl]acetamide
CID 11311185
ethyl 2-(2-oxochromen-4-yl)oxypropanoate
CID 5135792
(2-oxochromen-4-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 162648223
4-[(E)-but-2-enoxy]chromen-2-one
CID 14904180
N-hydroxy-6-(2-oxochromen-4-yl)oxyhexanamide
CID 169095175
5-(2-oxochromen-4-yl)oxypentyl propanoate
CID 164525276

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-4-yl) 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of (2-oxochromen-4-yl) 2,2,3,3,3-pentafluoropropanoate (CID 91739886) is (2-oxochromen-4-yl) 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for (2-oxochromen-4-yl) 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for (2-oxochromen-4-yl) 2,2,3,3,3-pentafluoropropanoate is O=C(Oc1cc(=O)oc2ccccc12)C(F)(F)C(F)(F)F.
What is the InChIKey of (2-oxochromen-4-yl) 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is UPQMSHVFIYAWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F5O4/c13-11(14,12(15,16)17)10(19)21-8-5-9(18)20-7-4-2-1-3-6(7)8/h1-5H.
What are the key properties of (2-oxochromen-4-yl) 2,2,3,3,3-pentafluoropropanoate?
(2-oxochromen-4-yl) 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 308.16 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-4-yl) 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 91739886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).