6-chloro-8-[2-(2-fluorophenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C38H18Cl2F8O6 — CID 161345835

IUPAC6-chloro-8-[2-(2-fluorophenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2cc(Cl)cc(C#Cc3ccccc3F)c2OC1C(F)(F)F.O=C(O)C1=Cc2cc(Cl)cc(C#Cc3ccccc3F)c2OC1C(F)(F)F
InChIInChI=1S/2C19H9ClF4O3/c2*20-13-7-11(6-5-10-3-1-2-4-15(10)21)16-12(8-13)9-14(18(25)26)17(27-16)19(22,23)24/h2*1-4,7-9,17H,(H,25,26)
InChIKeyVNGVEHSGELXIIP-UHFFFAOYSA-N
MW793.45 g/mol
LogP9.34
Rot. Bonds2

About 6-chloro-8-[2-(2-fluorophenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

6-chloro-8-[2-(2-fluorophenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 161345835) has the molecular formula C38H18Cl2F8O6 and a molecular weight of 793.45 g/mol. Its IUPAC name is 6-chloro-8-[2-(2-fluorophenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-8-[2-(2-fluorophenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID161345835
Molecular FormulaC38H18Cl2F8O6
Molecular Weight793.45 g/mol
Exact Mass792.04
IUPAC Name6-chloro-8-[2-(2-fluorophenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2cc(Cl)cc(C#Cc3ccccc3F)c2OC1C(F)(F)F.O=C(O)C1=Cc2cc(Cl)cc(C#Cc3ccccc3F)c2OC1C(F)(F)F
InChIInChI=1S/2C19H9ClF4O3/c2*20-13-7-11(6-5-10-3-1-2-4-15(10)21)16-12(8-13)9-14(18(25)26)17(27-16)19(22,23)24/h2*1-4,7-9,17H,(H,25,26)
InChIKeyVNGVEHSGELXIIP-UHFFFAOYSA-N
XLogP9.34
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.45
LogP ≤ 59.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-chloro-8-[2-(2-fluorophenyl)ethynyl]-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

Related Compounds

6-chloro-8-[2-(2-fluorophenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11257991
6-chloro-8-(3-methoxyprop-1-ynyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11314003
(2R)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11533484
(2S)-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
CID 159223038
6-chloro-8-(2-methoxyphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 174366672
(2S)-6-chloro-8-ethenyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 54232845
6-chloro-8-(4-hydroxyphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11257238
6-chloro-2-(1,1-difluoroethyl)-8-fluoro-2H-chromene-3-carboxylic acid
CID 142820888
6-chloro-8-iodo-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethyl 6-chloro-8-prop-1-ynyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 158056325
ethyl 6-chloro-8-[2-(4-methylphenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 58934696
6-chloro-8-[(Z)-hydroxyiminomethyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 87939485
6-chloro-8-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11189854

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-[2-(2-fluorophenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-8-[2-(2-fluorophenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 161345835) is 6-chloro-8-[2-(2-fluorophenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-8-[2-(2-fluorophenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-8-[2-(2-fluorophenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is O=C(O)C1=Cc2cc(Cl)cc(C#Cc3ccccc3F)c2OC1C(F)(F)F.O=C(O)C1=Cc2cc(Cl)cc(C#Cc3ccccc3F)c2OC1C(F)(F)F.
What is the InChIKey of 6-chloro-8-[2-(2-fluorophenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is VNGVEHSGELXIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H9ClF4O3/c2*20-13-7-11(6-5-10-3-1-2-4-15(10)21)16-12(8-13)9-14(18(25)26)17(27-16)19(22,23)24/h2*1-4,7-9,17H,(H,25,26).
What are the key properties of 6-chloro-8-[2-(2-fluorophenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
6-chloro-8-[2-(2-fluorophenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 793.45 g/mol, XLogP of 9.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-[2-(2-fluorophenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 161345835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).