methyl 4-hydroxy-8-methoxy-2-(trifluoromethyl)-4H-chromene-3-carboxylate

C13H11F3O5 — CID 102299769

IUPACmethyl 4-hydroxy-8-methoxy-2-(trifluoromethyl)-4H-chromene-3-carboxylate
SMILESCOC(=O)C1=C(C(F)(F)F)Oc2c(OC)cccc2C1O
InChIInChI=1S/C13H11F3O5/c1-19-7-5-3-4-6-9(17)8(12(18)20-2)11(13(14,15)16)21-10(6)7/h3-5,9,17H,1-2H3
InChIKeyQTLYKNNHETWCKS-UHFFFAOYSA-N
MW304.22 g/mol
LogP2.11
Rot. Bonds2

About methyl 4-hydroxy-8-methoxy-2-(trifluoromethyl)-4H-chromene-3-carboxylate

methyl 4-hydroxy-8-methoxy-2-(trifluoromethyl)-4H-chromene-3-carboxylate (PubChem CID 102299769) has the molecular formula C13H11F3O5 and a molecular weight of 304.22 g/mol. Its IUPAC name is methyl 4-hydroxy-8-methoxy-2-(trifluoromethyl)-4H-chromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-8-methoxy-2-(trifluoromethyl)-4H-chromene-3-carboxylate
PubChem CID102299769
Molecular FormulaC13H11F3O5
Molecular Weight304.22 g/mol
Exact Mass304.06
IUPAC Namemethyl 4-hydroxy-8-methoxy-2-(trifluoromethyl)-4H-chromene-3-carboxylate
SMILESCOC(=O)C1=C(C(F)(F)F)Oc2c(OC)cccc2C1O
InChIInChI=1S/C13H11F3O5/c1-19-7-5-3-4-6-9(17)8(12(18)20-2)11(13(14,15)16)21-10(6)7/h3-5,9,17H,1-2H3
InChIKeyQTLYKNNHETWCKS-UHFFFAOYSA-N
XLogP2.11
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)-4H-chromene-3-carboxylate
CID 102299766
dimethyl 3-methoxy-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-9,10-dicarboxylate
CID 139628483
methyl (4R)-2-amino-4-(2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 947403
dimethyl 4-(2,3-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4232319
methyl 11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-4-carboxylate
CID 139748950
ethyl (2E)-2-(4-hydroxy-8-methoxy-3,4-dihydrochromen-2-ylidene)acetate
CID 102264281
diethyl 2-amino-4-(2-methoxyphenyl)-6-methyl-4H-pyran-3,5-dicarboxylate
CID 23826620
methyl 3-methoxy-2-methylbenzoate
CID 12527049
methyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-[(4-methylphenyl)sulfonylamino]-4H-chromene-3-carboxylate
CID 102299763
methyl 2-amino-4-(2-methoxyphenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate
CID 5172147
3-O-methyl 5-O-prop-2-ynyl 4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3042514
(3R)-3-hydroxy-8,16-dimethoxy-10,14-dioxatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-2-one
CID 134962846

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-8-methoxy-2-(trifluoromethyl)-4H-chromene-3-carboxylate?
The IUPAC name of methyl 4-hydroxy-8-methoxy-2-(trifluoromethyl)-4H-chromene-3-carboxylate (CID 102299769) is methyl 4-hydroxy-8-methoxy-2-(trifluoromethyl)-4H-chromene-3-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-8-methoxy-2-(trifluoromethyl)-4H-chromene-3-carboxylate?
The canonical SMILES for methyl 4-hydroxy-8-methoxy-2-(trifluoromethyl)-4H-chromene-3-carboxylate is COC(=O)C1=C(C(F)(F)F)Oc2c(OC)cccc2C1O.
What is the InChIKey of methyl 4-hydroxy-8-methoxy-2-(trifluoromethyl)-4H-chromene-3-carboxylate?
The InChIKey is QTLYKNNHETWCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O5/c1-19-7-5-3-4-6-9(17)8(12(18)20-2)11(13(14,15)16)21-10(6)7/h3-5,9,17H,1-2H3.
What are the key properties of methyl 4-hydroxy-8-methoxy-2-(trifluoromethyl)-4H-chromene-3-carboxylate?
methyl 4-hydroxy-8-methoxy-2-(trifluoromethyl)-4H-chromene-3-carboxylate has a molecular weight of 304.22 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-8-methoxy-2-(trifluoromethyl)-4H-chromene-3-carboxylate is sourced from PubChem (CID 102299769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).