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

C18H11ClF4O3 — CID 51003555

IUPAC6-chloro-8-(3-fluoro-4-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCc1ccc(-c2cc(Cl)cc3c2OC(C(F)(F)F)C(C(=O)O)=C3)cc1F
InChIInChI=1S/C18H11ClF4O3/c1-8-2-3-9(6-14(8)20)12-7-11(19)4-10-5-13(17(24)25)16(18(21,22)23)26-15(10)12/h2-7,16H,1H3,(H,24,25)
InChIKeySVSFRUVDCJWHOW-UHFFFAOYSA-N
MW386.73 g/mol
LogP5.25
Rot. Bonds2

About 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 (PubChem CID 51003555) has the molecular formula C18H11ClF4O3 and a molecular weight of 386.73 g/mol. Its IUPAC name is 6-chloro-8-(3-fluoro-4-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-8-(3-fluoro-4-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID51003555
Molecular FormulaC18H11ClF4O3
Molecular Weight386.73 g/mol
Exact Mass386.03
IUPAC Name6-chloro-8-(3-fluoro-4-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCc1ccc(-c2cc(Cl)cc3c2OC(C(F)(F)F)C(C(=O)O)=C3)cc1F
InChIInChI=1S/C18H11ClF4O3/c1-8-2-3-9(6-14(8)20)12-7-11(19)4-10-5-13(17(24)25)16(18(21,22)23)26-15(10)12/h2-7,16H,1H3,(H,24,25)
InChIKeySVSFRUVDCJWHOW-UHFFFAOYSA-N
XLogP5.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.73
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-(3-fluoro-4-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-8-(3-fluoro-4-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 51003555) is 6-chloro-8-(3-fluoro-4-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-8-(3-fluoro-4-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-8-(3-fluoro-4-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is Cc1ccc(-c2cc(Cl)cc3c2OC(C(F)(F)F)C(C(=O)O)=C3)cc1F.
What is the InChIKey of 6-chloro-8-(3-fluoro-4-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is SVSFRUVDCJWHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF4O3/c1-8-2-3-9(6-14(8)20)12-7-11(19)4-10-5-13(17(24)25)16(18(21,22)23)26-15(10)12/h2-7,16H,1H3,(H,24,25).
What are the key properties of 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 has a molecular weight of 386.73 g/mol, XLogP of 5.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-(3-fluoro-4-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 51003555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).