6-chloro-8-(4-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C18H12ClF3O3 — CID 53323101

IUPAC6-chloro-8-(4-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCc1ccc(-c2cc(Cl)cc3c2OC(C(F)(F)F)C(C(=O)O)=C3)cc1
InChIInChI=1S/C18H12ClF3O3/c1-9-2-4-10(5-3-9)13-8-12(19)6-11-7-14(17(23)24)16(18(20,21)22)25-15(11)13/h2-8,16H,1H3,(H,23,24)
InChIKeyFKRGMKAZITYKGR-UHFFFAOYSA-N
MW368.74 g/mol
LogP5.11
Rot. Bonds2

About 6-chloro-8-(4-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

6-chloro-8-(4-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 53323101) has the molecular formula C18H12ClF3O3 and a molecular weight of 368.74 g/mol. Its IUPAC name is 6-chloro-8-(4-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-8-(4-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID53323101
Molecular FormulaC18H12ClF3O3
Molecular Weight368.74 g/mol
Exact Mass368.04
IUPAC Name6-chloro-8-(4-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCc1ccc(-c2cc(Cl)cc3c2OC(C(F)(F)F)C(C(=O)O)=C3)cc1
InChIInChI=1S/C18H12ClF3O3/c1-9-2-4-10(5-3-9)13-8-12(19)6-11-7-14(17(23)24)16(18(20,21)22)25-15(11)13/h2-8,16H,1H3,(H,23,24)
InChIKeyFKRGMKAZITYKGR-UHFFFAOYSA-N
XLogP5.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.74
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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
6-Chloro-7-isobutyl-2-(trifluoromethyl)-2h-chromene-3-carboxylic acid
CID 11163455
6-chloro-8-(4-ethoxyphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 11280986

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-(4-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-8-(4-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 53323101) is 6-chloro-8-(4-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-8-(4-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-8-(4-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is Cc1ccc(-c2cc(Cl)cc3c2OC(C(F)(F)F)C(C(=O)O)=C3)cc1.
What is the InChIKey of 6-chloro-8-(4-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is FKRGMKAZITYKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3O3/c1-9-2-4-10(5-3-9)13-8-12(19)6-11-7-14(17(23)24)16(18(20,21)22)25-15(11)13/h2-8,16H,1H3,(H,23,24).
What are the key properties of 6-chloro-8-(4-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
6-chloro-8-(4-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 368.74 g/mol, XLogP of 5.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-(4-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 53323101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).