methyl 6-hydroxy-2,2-dimethyl-8-(trifluoromethyl)benzo[h]chromene-5-carboxylate

C18H15F3O4 — CID 142755005

IUPACmethyl 6-hydroxy-2,2-dimethyl-8-(trifluoromethyl)benzo[h]chromene-5-carboxylate
SMILESCOC(=O)c1c2c(c3ccc(C(F)(F)F)cc3c1O)OC(C)(C)C=C2
InChIInChI=1S/C18H15F3O4/c1-17(2)7-6-11-13(16(23)24-3)14(22)12-8-9(18(19,20)21)4-5-10(12)15(11)25-17/h4-8,22H,1-3H3
InChIKeyKVTFIUFEQXELDH-UHFFFAOYSA-N
MW352.31 g/mol
LogP4.53
Rot. Bonds1

About methyl 6-hydroxy-2,2-dimethyl-8-(trifluoromethyl)benzo[h]chromene-5-carboxylate

methyl 6-hydroxy-2,2-dimethyl-8-(trifluoromethyl)benzo[h]chromene-5-carboxylate (PubChem CID 142755005) has the molecular formula C18H15F3O4 and a molecular weight of 352.31 g/mol. Its IUPAC name is methyl 6-hydroxy-2,2-dimethyl-8-(trifluoromethyl)benzo[h]chromene-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-hydroxy-2,2-dimethyl-8-(trifluoromethyl)benzo[h]chromene-5-carboxylate
PubChem CID142755005
Molecular FormulaC18H15F3O4
Molecular Weight352.31 g/mol
Exact Mass352.09
IUPAC Namemethyl 6-hydroxy-2,2-dimethyl-8-(trifluoromethyl)benzo[h]chromene-5-carboxylate
SMILESCOC(=O)c1c2c(c3ccc(C(F)(F)F)cc3c1O)OC(C)(C)C=C2
InChIInChI=1S/C18H15F3O4/c1-17(2)7-6-11-13(16(23)24-3)14(22)12-8-9(18(19,20)21)4-5-10(12)15(11)25-17/h4-8,22H,1-3H3
InChIKeyKVTFIUFEQXELDH-UHFFFAOYSA-N
XLogP4.53
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-hydroxy-2,2-dimethyl-8-(trifluoromethyl)benzo[h]chromene-5-carboxylate?
The IUPAC name of methyl 6-hydroxy-2,2-dimethyl-8-(trifluoromethyl)benzo[h]chromene-5-carboxylate (CID 142755005) is methyl 6-hydroxy-2,2-dimethyl-8-(trifluoromethyl)benzo[h]chromene-5-carboxylate.
What is the SMILES notation for methyl 6-hydroxy-2,2-dimethyl-8-(trifluoromethyl)benzo[h]chromene-5-carboxylate?
The canonical SMILES for methyl 6-hydroxy-2,2-dimethyl-8-(trifluoromethyl)benzo[h]chromene-5-carboxylate is COC(=O)c1c2c(c3ccc(C(F)(F)F)cc3c1O)OC(C)(C)C=C2.
What is the InChIKey of methyl 6-hydroxy-2,2-dimethyl-8-(trifluoromethyl)benzo[h]chromene-5-carboxylate?
The InChIKey is KVTFIUFEQXELDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3O4/c1-17(2)7-6-11-13(16(23)24-3)14(22)12-8-9(18(19,20)21)4-5-10(12)15(11)25-17/h4-8,22H,1-3H3.
What are the key properties of methyl 6-hydroxy-2,2-dimethyl-8-(trifluoromethyl)benzo[h]chromene-5-carboxylate?
methyl 6-hydroxy-2,2-dimethyl-8-(trifluoromethyl)benzo[h]chromene-5-carboxylate has a molecular weight of 352.31 g/mol, XLogP of 4.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-hydroxy-2,2-dimethyl-8-(trifluoromethyl)benzo[h]chromene-5-carboxylate is sourced from PubChem (CID 142755005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).