7-benzyl-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C19H14F3O3- — CID 154455424

IUPAC7-benzyl-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCc1c(Cc2ccccc2)ccc2c1OC(C(F)(F)F)C(C(=O)[O-])=C2
InChIInChI=1S/C19H15F3O3/c1-11-13(9-12-5-3-2-4-6-12)7-8-14-10-15(18(23)24)17(19(20,21)22)25-16(11)14/h2-8,10,17H,9H2,1H3,(H,23,24)/p-1
InChIKeyGFRNNNHSTTUELG-UHFFFAOYSA-M
MW347.31 g/mol
LogP3.04
Rot. Bonds3

About 7-benzyl-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate

7-benzyl-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 154455424) has the molecular formula C19H14F3O3- and a molecular weight of 347.31 g/mol. Its IUPAC name is 7-benzyl-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name7-benzyl-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID154455424
Molecular FormulaC19H14F3O3-
Molecular Weight347.31 g/mol
Exact Mass347.09
IUPAC Name7-benzyl-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCc1c(Cc2ccccc2)ccc2c1OC(C(F)(F)F)C(C(=O)[O-])=C2
InChIInChI=1S/C19H15F3O3/c1-11-13(9-12-5-3-2-4-6-12)7-8-14-10-15(18(23)24)17(19(20,21)22)25-16(11)14/h2-8,10,17H,9H2,1H3,(H,23,24)/p-1
InChIKeyGFRNNNHSTTUELG-UHFFFAOYSA-M
XLogP3.04
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.31
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of 7-benzyl-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 154455424) is 7-benzyl-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for 7-benzyl-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for 7-benzyl-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate is Cc1c(Cc2ccccc2)ccc2c1OC(C(F)(F)F)C(C(=O)[O-])=C2.
What is the InChIKey of 7-benzyl-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is GFRNNNHSTTUELG-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H15F3O3/c1-11-13(9-12-5-3-2-4-6-12)7-8-14-10-15(18(23)24)17(19(20,21)22)25-16(11)14/h2-8,10,17H,9H2,1H3,(H,23,24)/p-1.
What are the key properties of 7-benzyl-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
7-benzyl-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 347.31 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 154455424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).