6-chloro-7-[(3-chloro-2-methoxy-5-methylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C20H15Cl2F3O4 — CID 58934614

IUPAC6-chloro-7-[(3-chloro-2-methoxy-5-methylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCOc1c(Cl)cc(C)cc1Cc1cc2c(cc1Cl)C=C(C(=O)O)C(C(F)(F)F)O2
InChIInChI=1S/C20H15Cl2F3O4/c1-9-3-12(17(28-2)15(22)4-9)5-10-8-16-11(7-14(10)21)6-13(19(26)27)18(29-16)20(23,24)25/h3-4,6-8,18H,5H2,1-2H3,(H,26,27)
InChIKeyFGECXYBKTZTRGL-UHFFFAOYSA-N
MW447.24 g/mol
LogP5.69
Rot. Bonds4

About 6-chloro-7-[(3-chloro-2-methoxy-5-methylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

6-chloro-7-[(3-chloro-2-methoxy-5-methylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 58934614) has the molecular formula C20H15Cl2F3O4 and a molecular weight of 447.24 g/mol. Its IUPAC name is 6-chloro-7-[(3-chloro-2-methoxy-5-methylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-[(3-chloro-2-methoxy-5-methylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID58934614
Molecular FormulaC20H15Cl2F3O4
Molecular Weight447.24 g/mol
Exact Mass446.03
IUPAC Name6-chloro-7-[(3-chloro-2-methoxy-5-methylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCOc1c(Cl)cc(C)cc1Cc1cc2c(cc1Cl)C=C(C(=O)O)C(C(F)(F)F)O2
InChIInChI=1S/C20H15Cl2F3O4/c1-9-3-12(17(28-2)15(22)4-9)5-10-8-16-11(7-14(10)21)6-13(19(26)27)18(29-16)20(23,24)25/h3-4,6-8,18H,5H2,1-2H3,(H,26,27)
InChIKeyFGECXYBKTZTRGL-UHFFFAOYSA-N
XLogP5.69
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.24
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[(3-chloro-2-methoxy-5-methylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-7-[(3-chloro-2-methoxy-5-methylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 58934614) is 6-chloro-7-[(3-chloro-2-methoxy-5-methylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-7-[(3-chloro-2-methoxy-5-methylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-7-[(3-chloro-2-methoxy-5-methylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is COc1c(Cl)cc(C)cc1Cc1cc2c(cc1Cl)C=C(C(=O)O)C(C(F)(F)F)O2.
What is the InChIKey of 6-chloro-7-[(3-chloro-2-methoxy-5-methylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is FGECXYBKTZTRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2F3O4/c1-9-3-12(17(28-2)15(22)4-9)5-10-8-16-11(7-14(10)21)6-13(19(26)27)18(29-16)20(23,24)25/h3-4,6-8,18H,5H2,1-2H3,(H,26,27).
What are the key properties of 6-chloro-7-[(3-chloro-2-methoxy-5-methylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
6-chloro-7-[(3-chloro-2-methoxy-5-methylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 447.24 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[(3-chloro-2-methoxy-5-methylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 58934614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).