ethyl 6-chloro-8-[2-(4-methylphenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C22H16ClF3O3 — CID 58934696

IUPACethyl 6-chloro-8-[2-(4-methylphenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCCOC(=O)C1=Cc2cc(Cl)cc(C#Cc3ccc(C)cc3)c2OC1C(F)(F)F
InChIInChI=1S/C22H16ClF3O3/c1-3-28-21(27)18-12-16-11-17(23)10-15(19(16)29-20(18)22(24,25)26)9-8-14-6-4-13(2)5-7-14/h4-7,10-12,20H,3H2,1-2H3
InChIKeyNVCHARHNAMZWSA-UHFFFAOYSA-N
MW420.81 g/mol
LogP5.32
Rot. Bonds2

About ethyl 6-chloro-8-[2-(4-methylphenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylate

ethyl 6-chloro-8-[2-(4-methylphenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 58934696) has the molecular formula C22H16ClF3O3 and a molecular weight of 420.81 g/mol. Its IUPAC name is ethyl 6-chloro-8-[2-(4-methylphenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-8-[2-(4-methylphenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID58934696
Molecular FormulaC22H16ClF3O3
Molecular Weight420.81 g/mol
Exact Mass420.07
IUPAC Nameethyl 6-chloro-8-[2-(4-methylphenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCCOC(=O)C1=Cc2cc(Cl)cc(C#Cc3ccc(C)cc3)c2OC1C(F)(F)F
InChIInChI=1S/C22H16ClF3O3/c1-3-28-21(27)18-12-16-11-17(23)10-15(19(16)29-20(18)22(24,25)26)9-8-14-6-4-13(2)5-7-14/h4-7,10-12,20H,3H2,1-2H3
InChIKeyNVCHARHNAMZWSA-UHFFFAOYSA-N
XLogP5.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.81
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 15458898
6-chloro-8-(3-methoxyprop-1-ynyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11314003
6-chloro-8-[2-(2-fluorophenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11257991
6-chloro-8-[2-(2-fluorophenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 161345835
ethyl 6-methyl-8-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 86599573
ethyl 8-(2-deuterioethynyl)-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118067829
aminooxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 144889799
ethyl (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 138563884
ethyl 8-fluoro-2-(trifluoromethyl)-6-trimethylsilyl-2H-chromene-3-carboxylate
CID 141319909
(2R)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11533484
(2R)-6-chloro-8-(4-ethylsulfanylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934510

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-8-[2-(4-methylphenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of ethyl 6-chloro-8-[2-(4-methylphenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 58934696) is ethyl 6-chloro-8-[2-(4-methylphenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-8-[2-(4-methylphenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-8-[2-(4-methylphenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylate is CCOC(=O)C1=Cc2cc(Cl)cc(C#Cc3ccc(C)cc3)c2OC1C(F)(F)F.
What is the InChIKey of ethyl 6-chloro-8-[2-(4-methylphenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is NVCHARHNAMZWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3O3/c1-3-28-21(27)18-12-16-11-17(23)10-15(19(16)29-20(18)22(24,25)26)9-8-14-6-4-13(2)5-7-14/h4-7,10-12,20H,3H2,1-2H3.
What are the key properties of ethyl 6-chloro-8-[2-(4-methylphenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
ethyl 6-chloro-8-[2-(4-methylphenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 420.81 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-8-[2-(4-methylphenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 58934696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).