(2-oxochromen-4-yl) 2,2-dichloroacetate

C11H6Cl2O4 — CID 119090067

IUPAC(2-oxochromen-4-yl) 2,2-dichloroacetate
SMILESO=C(Oc1cc(=O)oc2ccccc12)C(Cl)Cl
InChIInChI=1S/C11H6Cl2O4/c12-10(13)11(15)17-8-5-9(14)16-7-4-2-1-3-6(7)8/h1-5,10H
InChIKeyDIRRPRLJOFPRTC-UHFFFAOYSA-N
MW273.07 g/mol
LogP2.50
Rot. Bonds2

About (2-oxochromen-4-yl) 2,2-dichloroacetate

(2-oxochromen-4-yl) 2,2-dichloroacetate (PubChem CID 119090067) has the molecular formula C11H6Cl2O4 and a molecular weight of 273.07 g/mol. Its IUPAC name is (2-oxochromen-4-yl) 2,2-dichloroacetate.

Molecular Properties

Compound Name(2-oxochromen-4-yl) 2,2-dichloroacetate
PubChem CID119090067
Molecular FormulaC11H6Cl2O4
Molecular Weight273.07 g/mol
Exact Mass271.96
IUPAC Name(2-oxochromen-4-yl) 2,2-dichloroacetate
SMILESO=C(Oc1cc(=O)oc2ccccc12)C(Cl)Cl
InChIInChI=1S/C11H6Cl2O4/c12-10(13)11(15)17-8-5-9(14)16-7-4-2-1-3-6(7)8/h1-5,10H
InChIKeyDIRRPRLJOFPRTC-UHFFFAOYSA-N
XLogP2.50
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.07
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-oxochromen-4-yl) 2-bromoacetate
CID 71403305
(2-oxochromen-4-yl) 2,2,3,3,3-pentafluoropropanoate
CID 91739886
ethyl 2-(2-oxochromen-4-yl)oxypropanoate
CID 5135792
4-ethoxychromen-2-one
CID 688703
2-[2-(2-oxochromen-4-yl)oxyethoxy]ethyl 2-methylpropanoate
CID 167114866
(2-oxochromen-4-yl) 4-propan-2-yloxybenzoate
CID 888914
3-(2-oxochromen-4-yl)oxypropyl 2-methylbutanoate
CID 164525443
(2-oxochromen-4-yl) 4-phenylmethoxybenzoate
CID 3794106
2-[2-(2-oxochromen-4-yl)oxyethylsulfanyl]ethyl 2-methylpropanoate
CID 164525341
13-(2-oxochromen-4-yl)oxytridecyl 2-methylbutanoate
CID 171454429
5-(2-oxochromen-4-yl)oxypentyl propanoate
CID 164525276
N-[2-(2-oxochromen-4-yl)oxyethyl]acetamide
CID 11311185

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-4-yl) 2,2-dichloroacetate?
The IUPAC name of (2-oxochromen-4-yl) 2,2-dichloroacetate (CID 119090067) is (2-oxochromen-4-yl) 2,2-dichloroacetate.
What is the SMILES notation for (2-oxochromen-4-yl) 2,2-dichloroacetate?
The canonical SMILES for (2-oxochromen-4-yl) 2,2-dichloroacetate is O=C(Oc1cc(=O)oc2ccccc12)C(Cl)Cl.
What is the InChIKey of (2-oxochromen-4-yl) 2,2-dichloroacetate?
The InChIKey is DIRRPRLJOFPRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl2O4/c12-10(13)11(15)17-8-5-9(14)16-7-4-2-1-3-6(7)8/h1-5,10H.
What are the key properties of (2-oxochromen-4-yl) 2,2-dichloroacetate?
(2-oxochromen-4-yl) 2,2-dichloroacetate has a molecular weight of 273.07 g/mol, XLogP of 2.50, 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-dichloroacetate is sourced from PubChem (CID 119090067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).