6,8-dichloro-7-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C15H13Cl2F3O4 — CID 53320589

IUPAC6,8-dichloro-7-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCC(C)(C)Oc1c(Cl)cc2c(c1Cl)OC(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C15H13Cl2F3O4/c1-14(2,3)24-11-8(16)5-6-4-7(13(21)22)12(15(18,19)20)23-10(6)9(11)17/h4-5,12H,1-3H3,(H,21,22)
InChIKeyMRIWPBYTIDFBLK-UHFFFAOYSA-N
MW385.17 g/mol
LogP4.96
Rot. Bonds2

About 6,8-dichloro-7-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

6,8-dichloro-7-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 53320589) has the molecular formula C15H13Cl2F3O4 and a molecular weight of 385.17 g/mol. Its IUPAC name is 6,8-dichloro-7-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6,8-dichloro-7-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID53320589
Molecular FormulaC15H13Cl2F3O4
Molecular Weight385.17 g/mol
Exact Mass384.01
IUPAC Name6,8-dichloro-7-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCC(C)(C)Oc1c(Cl)cc2c(c1Cl)OC(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C15H13Cl2F3O4/c1-14(2,3)24-11-8(16)5-6-4-7(13(21)22)12(15(18,19)20)23-10(6)9(11)17/h4-5,12H,1-3H3,(H,21,22)
InChIKeyMRIWPBYTIDFBLK-UHFFFAOYSA-N
XLogP4.96
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.17
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2s)-6,8-Dichloro-2-(Trifluoromethyl)-2h-Chromene-3-Carboxylic Acid
CID 9831791
(2r)-6,8-Dichloro-7-(2-Methylpropoxy)-2-(Trifluoromethyl)-2h-Chromene-3-Carboxylic Acid
CID 46926545
6-Chloro-7-hydroxy-4-(trifluoromethyl)-2H-1-benzopyran-2-one
CID 5702836
6,8-dichloro-7-(cyclopentylmethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 9801701
6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 9835721
6,8-dichloro-7-(2-ethylbutoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 9909642
8-chloro-6-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 9922118
6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 10267703
6,7,8-trichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 10383075
6,8-dichloro-7-(cyclohexylmethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 11373641
(6-Chloro-4-hydroxy-7-methoxy-2-methyl-chroman-4-yl)-acetic acid
CID 13850066
(6,8-Dichloro-4-hydroxy-2-methyl-chroman-4-yl)-acetic acid
CID 13850103

Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-7-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 6,8-dichloro-7-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 53320589) is 6,8-dichloro-7-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6,8-dichloro-7-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6,8-dichloro-7-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is CC(C)(C)Oc1c(Cl)cc2c(c1Cl)OC(C(F)(F)F)C(C(=O)O)=C2.
What is the InChIKey of 6,8-dichloro-7-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is MRIWPBYTIDFBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2F3O4/c1-14(2,3)24-11-8(16)5-6-4-7(13(21)22)12(15(18,19)20)23-10(6)9(11)17/h4-5,12H,1-3H3,(H,21,22).
What are the key properties of 6,8-dichloro-7-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
6,8-dichloro-7-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 385.17 g/mol, XLogP of 4.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-7-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 53320589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).