6-chloro-7-(2,2-dimethylpropoxy)-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C17H18ClF3O4 — CID 58934603

IUPAC6-chloro-7-(2,2-dimethylpropoxy)-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCc1c(OCC(C)(C)C)c(Cl)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C17H18ClF3O4/c1-8-12-9(6-11(18)13(8)24-7-16(2,3)4)5-10(15(22)23)14(25-12)17(19,20)21/h5-6,14H,7H2,1-4H3,(H,22,23)
InChIKeyNBSGNUBPYGSDAL-UHFFFAOYSA-N
MW378.77 g/mol
LogP4.86
Rot. Bonds3

About 6-chloro-7-(2,2-dimethylpropoxy)-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

6-chloro-7-(2,2-dimethylpropoxy)-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 58934603) has the molecular formula C17H18ClF3O4 and a molecular weight of 378.77 g/mol. Its IUPAC name is 6-chloro-7-(2,2-dimethylpropoxy)-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-(2,2-dimethylpropoxy)-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID58934603
Molecular FormulaC17H18ClF3O4
Molecular Weight378.77 g/mol
Exact Mass378.08
IUPAC Name6-chloro-7-(2,2-dimethylpropoxy)-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCc1c(OCC(C)(C)C)c(Cl)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C17H18ClF3O4/c1-8-12-9(6-11(18)13(8)24-7-16(2,3)4)5-10(15(22)23)14(25-12)17(19,20)21/h5-6,14H,7H2,1-4H3,(H,22,23)
InChIKeyNBSGNUBPYGSDAL-UHFFFAOYSA-N
XLogP4.86
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.77
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-(2,2-dimethylpropoxy)-6-(iodomethyl)-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 89341843
6-chloro-7-(2-ethylbutoxy)-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 58934849
(2R)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11533484
8-chloro-2-(trifluoromethyl)-6-trimethylsilyl-2H-chromene-3-carboxylic acid
CID 71731734
6,8-dichloro-7-(methylamino)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934941
6-chloro-7-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane
CID 142971023
6-chloro-7-(2,4-dichloro-6-methylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11430936
6-chloro-8-[(Z)-hydroxyiminomethyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 87939485
7-hexoxy-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 174486787
5,7-dichloro-6-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11245248
6-chloro-7-[(3-chloro-2-methoxy-5-methylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934614
6-chloro-8-(3-methoxyprop-1-ynyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11314003

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(2,2-dimethylpropoxy)-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-7-(2,2-dimethylpropoxy)-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 58934603) is 6-chloro-7-(2,2-dimethylpropoxy)-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-7-(2,2-dimethylpropoxy)-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-7-(2,2-dimethylpropoxy)-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is Cc1c(OCC(C)(C)C)c(Cl)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2.
What is the InChIKey of 6-chloro-7-(2,2-dimethylpropoxy)-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is NBSGNUBPYGSDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3O4/c1-8-12-9(6-11(18)13(8)24-7-16(2,3)4)5-10(15(22)23)14(25-12)17(19,20)21/h5-6,14H,7H2,1-4H3,(H,22,23).
What are the key properties of 6-chloro-7-(2,2-dimethylpropoxy)-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
6-chloro-7-(2,2-dimethylpropoxy)-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 378.77 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(2,2-dimethylpropoxy)-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 58934603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).