2-(difluoromethyl)-6-(2-phenylacetyl)-2H-chromene-3-carboxylic acid;ethane;fluoromethane

C22H23F3O4 — CID 142920501

IUPAC2-(difluoromethyl)-6-(2-phenylacetyl)-2H-chromene-3-carboxylic acid;ethane;fluoromethane
SMILESCC.CF.O=C(O)C1=Cc2cc(C(=O)Cc3ccccc3)ccc2OC1C(F)F
InChIInChI=1S/C19H14F2O4.C2H6.CH3F/c20-18(21)17-14(19(23)24)10-13-9-12(6-7-16(13)25-17)15(22)8-11-4-2-1-3-5-11;2*1-2/h1-7,9-10,17-18H,8H2,(H,23,24);1-2H3;1H3
InChIKeyGIGYYEJFJILOKK-UHFFFAOYSA-N
MW408.42 g/mol
LogP5.22
Rot. Bonds5

About 2-(difluoromethyl)-6-(2-phenylacetyl)-2H-chromene-3-carboxylic acid;ethane;fluoromethane

2-(difluoromethyl)-6-(2-phenylacetyl)-2H-chromene-3-carboxylic acid;ethane;fluoromethane (PubChem CID 142920501) has the molecular formula C22H23F3O4 and a molecular weight of 408.42 g/mol. Its IUPAC name is 2-(difluoromethyl)-6-(2-phenylacetyl)-2H-chromene-3-carboxylic acid;ethane;fluoromethane.

Molecular Properties

Compound Name2-(difluoromethyl)-6-(2-phenylacetyl)-2H-chromene-3-carboxylic acid;ethane;fluoromethane
PubChem CID142920501
Molecular FormulaC22H23F3O4
Molecular Weight408.42 g/mol
Exact Mass408.15
IUPAC Name2-(difluoromethyl)-6-(2-phenylacetyl)-2H-chromene-3-carboxylic acid;ethane;fluoromethane
SMILESCC.CF.O=C(O)C1=Cc2cc(C(=O)Cc3ccccc3)ccc2OC1C(F)F
InChIInChI=1S/C19H14F2O4.C2H6.CH3F/c20-18(21)17-14(19(23)24)10-13-9-12(6-7-16(13)25-17)15(22)8-11-4-2-1-3-5-11;2*1-2/h1-7,9-10,17-18H,8H2,(H,23,24);1-2H3;1H3
InChIKeyGIGYYEJFJILOKK-UHFFFAOYSA-N
XLogP5.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.42
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(difluoromethyl)-6-(2-phenylacetyl)-2H-chromene-3-carboxylic acid
CID 142920502
(2S)-6-(2-phenylacetyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 54513165
fluoroethane;2-(1-fluoroethyl)-6-methyl-2H-chromene-3-carboxylic acid;fluoromethane
CID 142959151
1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-phenylethanone
CID 3468963
6-chloro-2-(1-fluoroethyl)-7-phenyl-2H-chromene-3-carboxylic acid;ethane
CID 142920549
ethane;2-methyl-2H-chromene-3-carboxylic acid
CID 91304303
7-benzyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane
CID 142947310
2-phenyl-1-(1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)ethanone
CID 170091928
1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylphenyl)ethanone
CID 43297030
8-chloro-2-(1-fluoroethyl)-6-methyl-2H-chromene-3-carboxylic acid;fluoromethane
CID 142913088
2-phenyl-1-(3-propan-2-ylphenyl)ethanone
CID 146007200
1-(4-ethylphenyl)-2-phenylethanone
CID 2758882

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-6-(2-phenylacetyl)-2H-chromene-3-carboxylic acid;ethane;fluoromethane?
The IUPAC name of 2-(difluoromethyl)-6-(2-phenylacetyl)-2H-chromene-3-carboxylic acid;ethane;fluoromethane (CID 142920501) is 2-(difluoromethyl)-6-(2-phenylacetyl)-2H-chromene-3-carboxylic acid;ethane;fluoromethane.
What is the SMILES notation for 2-(difluoromethyl)-6-(2-phenylacetyl)-2H-chromene-3-carboxylic acid;ethane;fluoromethane?
The canonical SMILES for 2-(difluoromethyl)-6-(2-phenylacetyl)-2H-chromene-3-carboxylic acid;ethane;fluoromethane is CC.CF.O=C(O)C1=Cc2cc(C(=O)Cc3ccccc3)ccc2OC1C(F)F.
What is the InChIKey of 2-(difluoromethyl)-6-(2-phenylacetyl)-2H-chromene-3-carboxylic acid;ethane;fluoromethane?
The InChIKey is GIGYYEJFJILOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2O4.C2H6.CH3F/c20-18(21)17-14(19(23)24)10-13-9-12(6-7-16(13)25-17)15(22)8-11-4-2-1-3-5-11;2*1-2/h1-7,9-10,17-18H,8H2,(H,23,24);1-2H3;1H3.
What are the key properties of 2-(difluoromethyl)-6-(2-phenylacetyl)-2H-chromene-3-carboxylic acid;ethane;fluoromethane?
2-(difluoromethyl)-6-(2-phenylacetyl)-2H-chromene-3-carboxylic acid;ethane;fluoromethane has a molecular weight of 408.42 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-6-(2-phenylacetyl)-2H-chromene-3-carboxylic acid;ethane;fluoromethane is sourced from PubChem (CID 142920501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).