6-chloro-8-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C18H9ClF6O4 — CID 11189854

IUPAC6-chloro-8-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2cc(Cl)cc(-c3ccc(OC(F)(F)F)cc3)c2OC1C(F)(F)F
InChIInChI=1S/C18H9ClF6O4/c19-10-5-9-6-13(16(26)27)15(17(20,21)22)28-14(9)12(7-10)8-1-3-11(4-2-8)29-18(23,24)25/h1-7,15H,(H,26,27)
InChIKeyJVZRUWFRZWPQTA-UHFFFAOYSA-N
MW438.71 g/mol
LogP5.70
Rot. Bonds3

About 6-chloro-8-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

6-chloro-8-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 11189854) has the molecular formula C18H9ClF6O4 and a molecular weight of 438.71 g/mol. Its IUPAC name is 6-chloro-8-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-8-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID11189854
Molecular FormulaC18H9ClF6O4
Molecular Weight438.71 g/mol
Exact Mass438.01
IUPAC Name6-chloro-8-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2cc(Cl)cc(-c3ccc(OC(F)(F)F)cc3)c2OC1C(F)(F)F
InChIInChI=1S/C18H9ClF6O4/c19-10-5-9-6-13(16(26)27)15(17(20,21)22)28-14(9)12(7-10)8-1-3-11(4-2-8)29-18(23,24)25/h1-7,15H,(H,26,27)
InChIKeyJVZRUWFRZWPQTA-UHFFFAOYSA-N
XLogP5.70
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.71
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-8-(4-hydroxyphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11257238
(2S)-6-chloro-8-(3-fluoro-4-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;6-chloro-8-(3-fluoro-4-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 159223038
8-(3-amino-5-methoxycarbonylphenyl)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 87889525
6-chloro-8-(2-methoxyphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 174366672
(2R)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11533484
8-methoxy-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 52942642
(2S)-6-chloro-8-ethenyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 54232845
6-chloro-8-[(Z)-hydroxyiminomethyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 87939485
6-chloro-8-[2-(2-fluorophenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 161345835
6-chloro-8-[2-(2-fluorophenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11257991
6-chloro-8-(3-methoxyprop-1-ynyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11314003
8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;pyridine
CID 87870468

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-8-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 11189854) is 6-chloro-8-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-8-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-8-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is O=C(O)C1=Cc2cc(Cl)cc(-c3ccc(OC(F)(F)F)cc3)c2OC1C(F)(F)F.
What is the InChIKey of 6-chloro-8-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is JVZRUWFRZWPQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9ClF6O4/c19-10-5-9-6-13(16(26)27)15(17(20,21)22)28-14(9)12(7-10)8-1-3-11(4-2-8)29-18(23,24)25/h1-7,15H,(H,26,27).
What are the key properties of 6-chloro-8-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
6-chloro-8-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 438.71 g/mol, XLogP of 5.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 11189854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).