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

C19H14ClF3O3 — CID 53324454

IUPAC6-chloro-8-(4-ethylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCCc1ccc(-c2cc(Cl)cc3c2OC(C(F)(F)F)C(C(=O)O)=C3)cc1
InChIInChI=1S/C19H14ClF3O3/c1-2-10-3-5-11(6-4-10)14-9-13(20)7-12-8-15(18(24)25)17(19(21,22)23)26-16(12)14/h3-9,17H,2H2,1H3,(H,24,25)
InChIKeyIEWFZNLCMANOLT-UHFFFAOYSA-N
MW382.77 g/mol
LogP5.36
Rot. Bonds3

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

6-chloro-8-(4-ethylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 53324454) has the molecular formula C19H14ClF3O3 and a molecular weight of 382.77 g/mol. Its IUPAC name is 6-chloro-8-(4-ethylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-8-(4-ethylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID53324454
Molecular FormulaC19H14ClF3O3
Molecular Weight382.77 g/mol
Exact Mass382.06
IUPAC Name6-chloro-8-(4-ethylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCCc1ccc(-c2cc(Cl)cc3c2OC(C(F)(F)F)C(C(=O)O)=C3)cc1
InChIInChI=1S/C19H14ClF3O3/c1-2-10-3-5-11(6-4-10)14-9-13(20)7-12-8-15(18(24)25)17(19(21,22)23)26-16(12)14/h3-9,17H,2H2,1H3,(H,24,25)
InChIKeyIEWFZNLCMANOLT-UHFFFAOYSA-N
XLogP5.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.77
LogP ≤ 55.36
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-ethylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-8-(4-ethylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 53324454) is 6-chloro-8-(4-ethylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-8-(4-ethylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-8-(4-ethylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is CCc1ccc(-c2cc(Cl)cc3c2OC(C(F)(F)F)C(C(=O)O)=C3)cc1.
What is the InChIKey of 6-chloro-8-(4-ethylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is IEWFZNLCMANOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3O3/c1-2-10-3-5-11(6-4-10)14-9-13(20)7-12-8-15(18(24)25)17(19(21,22)23)26-16(12)14/h3-9,17H,2H2,1H3,(H,24,25).
What are the key properties of 6-chloro-8-(4-ethylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
6-chloro-8-(4-ethylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 382.77 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-(4-ethylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 53324454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).