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

C19H14ClF3O4 — CID 11280986

IUPAC6-chloro-8-(4-ethoxyphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCCOc1ccc(-c2cc(Cl)cc3c2OC(C(F)(F)F)C(C(=O)O)=C3)cc1
InChIInChI=1S/C19H14ClF3O4/c1-2-26-13-5-3-10(4-6-13)14-9-12(20)7-11-8-15(18(24)25)17(19(21,22)23)27-16(11)14/h3-9,17H,2H2,1H3,(H,24,25)
InChIKeyYHXZNEINGMVCBQ-UHFFFAOYSA-N
MW398.76 g/mol
LogP5.20
Rot. Bonds4

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

6-chloro-8-(4-ethoxyphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 11280986) has the molecular formula C19H14ClF3O4 and a molecular weight of 398.76 g/mol. Its IUPAC name is 6-chloro-8-(4-ethoxyphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-8-(4-ethoxyphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID11280986
Molecular FormulaC19H14ClF3O4
Molecular Weight398.76 g/mol
Exact Mass398.05
IUPAC Name6-chloro-8-(4-ethoxyphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCCOc1ccc(-c2cc(Cl)cc3c2OC(C(F)(F)F)C(C(=O)O)=C3)cc1
InChIInChI=1S/C19H14ClF3O4/c1-2-26-13-5-3-10(4-6-13)14-9-12(20)7-11-8-15(18(24)25)17(19(21,22)23)27-16(11)14/h3-9,17H,2H2,1H3,(H,24,25)
InChIKeyYHXZNEINGMVCBQ-UHFFFAOYSA-N
XLogP5.20
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.76
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-(4-ethoxyphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-8-(4-ethoxyphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 11280986) is 6-chloro-8-(4-ethoxyphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-8-(4-ethoxyphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-8-(4-ethoxyphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is CCOc1ccc(-c2cc(Cl)cc3c2OC(C(F)(F)F)C(C(=O)O)=C3)cc1.
What is the InChIKey of 6-chloro-8-(4-ethoxyphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is YHXZNEINGMVCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3O4/c1-2-26-13-5-3-10(4-6-13)14-9-12(20)7-11-8-15(18(24)25)17(19(21,22)23)27-16(11)14/h3-9,17H,2H2,1H3,(H,24,25).
What are the key properties of 6-chloro-8-(4-ethoxyphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
6-chloro-8-(4-ethoxyphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 398.76 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-(4-ethoxyphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 11280986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).