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

C19H14ClF3O4 — CID 51003556

IUPAC6-chloro-8-(4-methoxy-3-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCOc1ccc(-c2cc(Cl)cc3c2OC(C(F)(F)F)C(C(=O)O)=C3)cc1C
InChIInChI=1S/C19H14ClF3O4/c1-9-5-10(3-4-15(9)26-2)13-8-12(20)6-11-7-14(18(24)25)17(19(21,22)23)27-16(11)13/h3-8,17H,1-2H3,(H,24,25)
InChIKeyDJARNOZMDSUMPO-UHFFFAOYSA-N
MW398.76 g/mol
LogP5.12
Rot. Bonds3

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

6-chloro-8-(4-methoxy-3-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 51003556) has the molecular formula C19H14ClF3O4 and a molecular weight of 398.76 g/mol. Its IUPAC name is 6-chloro-8-(4-methoxy-3-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-8-(4-methoxy-3-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID51003556
Molecular FormulaC19H14ClF3O4
Molecular Weight398.76 g/mol
Exact Mass398.05
IUPAC Name6-chloro-8-(4-methoxy-3-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCOc1ccc(-c2cc(Cl)cc3c2OC(C(F)(F)F)C(C(=O)O)=C3)cc1C
InChIInChI=1S/C19H14ClF3O4/c1-9-5-10(3-4-15(9)26-2)13-8-12(20)6-11-7-14(18(24)25)17(19(21,22)23)27-16(11)13/h3-8,17H,1-2H3,(H,24,25)
InChIKeyDJARNOZMDSUMPO-UHFFFAOYSA-N
XLogP5.12
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.76
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-chloro-8-(4-methoxy-3-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-(4-methoxy-3-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-8-(4-methoxy-3-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 51003556) is 6-chloro-8-(4-methoxy-3-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-8-(4-methoxy-3-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-8-(4-methoxy-3-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is COc1ccc(-c2cc(Cl)cc3c2OC(C(F)(F)F)C(C(=O)O)=C3)cc1C.
What is the InChIKey of 6-chloro-8-(4-methoxy-3-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is DJARNOZMDSUMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3O4/c1-9-5-10(3-4-15(9)26-2)13-8-12(20)6-11-7-14(18(24)25)17(19(21,22)23)27-16(11)13/h3-8,17H,1-2H3,(H,24,25).
What are the key properties of 6-chloro-8-(4-methoxy-3-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
6-chloro-8-(4-methoxy-3-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 398.76 g/mol, XLogP of 5.12, 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-methoxy-3-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 51003556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).