dimethyl 9-hydroxy-6-oxo-7-(trifluoromethyl)benzo[c]chromene-8,10-dicarboxylate

C18H11F3O7 — CID 54768421

IUPACdimethyl 9-hydroxy-6-oxo-7-(trifluoromethyl)benzo[c]chromene-8,10-dicarboxylate
SMILESCOC(=O)c1c(O)c(C(=O)OC)c2c(c1C(F)(F)F)c(=O)oc1ccccc12
InChIInChI=1S/C18H11F3O7/c1-26-15(23)11-9-7-5-3-4-6-8(7)28-17(25)10(9)13(18(19,20)21)12(14(11)22)16(24)27-2/h3-6,22H,1-2H3
InChIKeyKDXOZOSNGUMYBR-UHFFFAOYSA-N
MW396.27 g/mol
LogP3.24
Rot. Bonds2

About dimethyl 9-hydroxy-6-oxo-7-(trifluoromethyl)benzo[c]chromene-8,10-dicarboxylate

dimethyl 9-hydroxy-6-oxo-7-(trifluoromethyl)benzo[c]chromene-8,10-dicarboxylate (PubChem CID 54768421) has the molecular formula C18H11F3O7 and a molecular weight of 396.27 g/mol. Its IUPAC name is dimethyl 9-hydroxy-6-oxo-7-(trifluoromethyl)benzo[c]chromene-8,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl 9-hydroxy-6-oxo-7-(trifluoromethyl)benzo[c]chromene-8,10-dicarboxylate
PubChem CID54768421
Molecular FormulaC18H11F3O7
Molecular Weight396.27 g/mol
Exact Mass396.05
IUPAC Namedimethyl 9-hydroxy-6-oxo-7-(trifluoromethyl)benzo[c]chromene-8,10-dicarboxylate
SMILESCOC(=O)c1c(O)c(C(=O)OC)c2c(c1C(F)(F)F)c(=O)oc1ccccc12
InChIInChI=1S/C18H11F3O7/c1-26-15(23)11-9-7-5-3-4-6-8(7)28-17(25)10(9)13(18(19,20)21)12(14(11)22)16(24)27-2/h3-6,22H,1-2H3
InChIKeyKDXOZOSNGUMYBR-UHFFFAOYSA-N
XLogP3.24
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.27
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

dimethyl dibenzofuran-1,2-dicarboxylate
CID 18366725
methyl 2-methyl-4-oxo-3H-chromeno[3,4-b]pyrrole-1-carboxylate
CID 46873555
2-aminodibenzofuran-1-carboxylic acid;methyl 2-aminodibenzofuran-1-carboxylate
CID 158161401
dimethyl 1-oxoisochromene-3,4-dicarboxylate
CID 642350
methyl 10-benzyl-9-hydroxy-6-oxobenzo[c]chromene-8-carboxylate
CID 102039954
methyl 2-(carbamoylamino)-1-benzofuran-3-carboxylate
CID 122490038
methyl 3-[(2,2,2-trifluoroacetyl)amino]-1-benzofuran-2-carboxylate
CID 118450174
methyl 9-hydroxy-6-oxobenzo[c]chromene-8-carboxylate
CID 102039945
methyl 7-hydroxy-10-(2-nitrobenzoyl)-6-oxobenzo[c]chromene-8-carboxylate
CID 71493069
3-chloro-4-(trifluoromethyl)chromen-2-one
CID 162534474
methyl 9-hydroxy-6-oxo-10-(2-phenylethyl)benzo[c]chromene-8-carboxylate
CID 102039955
methyl 2-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate
CID 54690322

Frequently Asked Questions

What is the IUPAC name of dimethyl 9-hydroxy-6-oxo-7-(trifluoromethyl)benzo[c]chromene-8,10-dicarboxylate?
The IUPAC name of dimethyl 9-hydroxy-6-oxo-7-(trifluoromethyl)benzo[c]chromene-8,10-dicarboxylate (CID 54768421) is dimethyl 9-hydroxy-6-oxo-7-(trifluoromethyl)benzo[c]chromene-8,10-dicarboxylate.
What is the SMILES notation for dimethyl 9-hydroxy-6-oxo-7-(trifluoromethyl)benzo[c]chromene-8,10-dicarboxylate?
The canonical SMILES for dimethyl 9-hydroxy-6-oxo-7-(trifluoromethyl)benzo[c]chromene-8,10-dicarboxylate is COC(=O)c1c(O)c(C(=O)OC)c2c(c1C(F)(F)F)c(=O)oc1ccccc12.
What is the InChIKey of dimethyl 9-hydroxy-6-oxo-7-(trifluoromethyl)benzo[c]chromene-8,10-dicarboxylate?
The InChIKey is KDXOZOSNGUMYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3O7/c1-26-15(23)11-9-7-5-3-4-6-8(7)28-17(25)10(9)13(18(19,20)21)12(14(11)22)16(24)27-2/h3-6,22H,1-2H3.
What are the key properties of dimethyl 9-hydroxy-6-oxo-7-(trifluoromethyl)benzo[c]chromene-8,10-dicarboxylate?
dimethyl 9-hydroxy-6-oxo-7-(trifluoromethyl)benzo[c]chromene-8,10-dicarboxylate has a molecular weight of 396.27 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 9-hydroxy-6-oxo-7-(trifluoromethyl)benzo[c]chromene-8,10-dicarboxylate is sourced from PubChem (CID 54768421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).