6-chloro-8-(2-methoxyphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C18H12ClF3O4 — CID 174366672

IUPAC6-chloro-8-(2-methoxyphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCOc1ccccc1-c1cc(Cl)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C18H12ClF3O4/c1-25-14-5-3-2-4-11(14)12-8-10(19)6-9-7-13(17(23)24)16(18(20,21)22)26-15(9)12/h2-8,16H,1H3,(H,23,24)
InChIKeyHKOQHNOKGLHENL-UHFFFAOYSA-N
MW384.74 g/mol
LogP4.81
Rot. Bonds3

About 6-chloro-8-(2-methoxyphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

6-chloro-8-(2-methoxyphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 174366672) has the molecular formula C18H12ClF3O4 and a molecular weight of 384.74 g/mol. Its IUPAC name is 6-chloro-8-(2-methoxyphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-8-(2-methoxyphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID174366672
Molecular FormulaC18H12ClF3O4
Molecular Weight384.74 g/mol
Exact Mass384.04
IUPAC Name6-chloro-8-(2-methoxyphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCOc1ccccc1-c1cc(Cl)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C18H12ClF3O4/c1-25-14-5-3-2-4-11(14)12-8-10(19)6-9-7-13(17(23)24)16(18(20,21)22)26-15(9)12/h2-8,16H,1H3,(H,23,24)
InChIKeyHKOQHNOKGLHENL-UHFFFAOYSA-N
XLogP4.81
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.74
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

SC-75416
CID 9858913
6-chloro-2H-chromene-3-carboxylic acid
CID 596929
6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 9795652
6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 9835721
6-chloro-7,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 9901158
7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 9905741
8-chloro-6-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 9922118
(S)-6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 10425292
6-Chloro-7-isopropyl-2-(trifluoromethyl)-2h-chromene-3-carboxylic acid
CID 10471276
6-chloro-5-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 11150512
3-{4-[2-(Benzyloxy)-5-chloro-phenyl]-2-oxo-2,5-dihydro-furan-3-yl}-benzoic Acid
CID 11154379
6-Chloro-7-isobutyl-2-(trifluoromethyl)-2h-chromene-3-carboxylic acid
CID 11163455

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-(2-methoxyphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-8-(2-methoxyphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 174366672) is 6-chloro-8-(2-methoxyphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-8-(2-methoxyphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-8-(2-methoxyphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is COc1ccccc1-c1cc(Cl)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2.
What is the InChIKey of 6-chloro-8-(2-methoxyphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is HKOQHNOKGLHENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3O4/c1-25-14-5-3-2-4-11(14)12-8-10(19)6-9-7-13(17(23)24)16(18(20,21)22)26-15(9)12/h2-8,16H,1H3,(H,23,24).
What are the key properties of 6-chloro-8-(2-methoxyphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
6-chloro-8-(2-methoxyphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 384.74 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-(2-methoxyphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 174366672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).