6-chloro-5-(2-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C18H12ClF3O3 — CID 53319286

IUPAC6-chloro-5-(2-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCc1ccccc1-c1c(Cl)ccc2c1C=C(C(=O)O)C(C(F)(F)F)O2
InChIInChI=1S/C18H12ClF3O3/c1-9-4-2-3-5-10(9)15-11-8-12(17(23)24)16(18(20,21)22)25-14(11)7-6-13(15)19/h2-8,16H,1H3,(H,23,24)
InChIKeyVRVDZPBFYOIWQP-UHFFFAOYSA-N
MW368.74 g/mol
LogP5.11
Rot. Bonds2

About 6-chloro-5-(2-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

6-chloro-5-(2-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 53319286) has the molecular formula C18H12ClF3O3 and a molecular weight of 368.74 g/mol. Its IUPAC name is 6-chloro-5-(2-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5-(2-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID53319286
Molecular FormulaC18H12ClF3O3
Molecular Weight368.74 g/mol
Exact Mass368.04
IUPAC Name6-chloro-5-(2-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCc1ccccc1-c1c(Cl)ccc2c1C=C(C(=O)O)C(C(F)(F)F)O2
InChIInChI=1S/C18H12ClF3O3/c1-9-4-2-3-5-10(9)15-11-8-12(17(23)24)16(18(20,21)22)25-14(11)7-6-13(15)19/h2-8,16H,1H3,(H,23,24)
InChIKeyVRVDZPBFYOIWQP-UHFFFAOYSA-N
XLogP5.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.74
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-(2-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-5-(2-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 53319286) is 6-chloro-5-(2-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-5-(2-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-5-(2-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is Cc1ccccc1-c1c(Cl)ccc2c1C=C(C(=O)O)C(C(F)(F)F)O2.
What is the InChIKey of 6-chloro-5-(2-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is VRVDZPBFYOIWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3O3/c1-9-4-2-3-5-10(9)15-11-8-12(17(23)24)16(18(20,21)22)25-14(11)7-6-13(15)19/h2-8,16H,1H3,(H,23,24).
What are the key properties of 6-chloro-5-(2-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
6-chloro-5-(2-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 368.74 g/mol, XLogP of 5.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-(2-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 53319286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).