6-chloro-8-(2-phenylethynyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid

C19H12ClF3O3 — CID 22638968

IUPAC6-chloro-8-(2-phenylethynyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(Cl)cc(C#Cc3ccccc3)c2OC1C(F)(F)F
InChIInChI=1S/C19H12ClF3O3/c20-14-8-12(7-6-11-4-2-1-3-5-11)16-13(9-14)10-15(18(24)25)17(26-16)19(21,22)23/h1-5,8-9,15,17H,10H2,(H,24,25)
InChIKeyWHZUBKZYNIPAMY-UHFFFAOYSA-N
MW380.75 g/mol
LogP4.31
Rot. Bonds1

About 6-chloro-8-(2-phenylethynyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid

6-chloro-8-(2-phenylethynyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (PubChem CID 22638968) has the molecular formula C19H12ClF3O3 and a molecular weight of 380.75 g/mol. Its IUPAC name is 6-chloro-8-(2-phenylethynyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-8-(2-phenylethynyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
PubChem CID22638968
Molecular FormulaC19H12ClF3O3
Molecular Weight380.75 g/mol
Exact Mass380.04
IUPAC Name6-chloro-8-(2-phenylethynyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(Cl)cc(C#Cc3ccccc3)c2OC1C(F)(F)F
InChIInChI=1S/C19H12ClF3O3/c20-14-8-12(7-6-11-4-2-1-3-5-11)16-13(9-14)10-15(18(24)25)17(26-16)19(21,22)23/h1-5,8-9,15,17H,10H2,(H,24,25)
InChIKeyWHZUBKZYNIPAMY-UHFFFAOYSA-N
XLogP4.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.75
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(6-Chloro-4-hydroxy-2-methyl-chroman-4-yl)-acetic acid
CID 13850064
(6-Chloro-7-fluoro-4-hydroxy-2-methyl-chroman-4-yl)-acetic acid
CID 14773403
6-chloro-8-phenyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 21883549
6-chloro-8-(4-chlorophenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 21883604
6-chloro-8-(phenylethynyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 21883631
6-chloro-8-(4-fluorophenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 53316516
6-chloro-8-p-tolyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 53323101
6-chloro-8-(4-ethylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 53324454
sodium (3R)-6-[2-[bis(4-fluorophenyl)methyl]-4-chloro-6-methylphenoxy]-3,5-dihydroxyhexanoate
CID 44331925
sodium (3R)-6-[4-chloro-2-[3-(4-fluorophenoxy)propyl]-6-methylphenoxy]-3,5-dihydroxyhexanoate
CID 44332087
(6-Chloro-4-hydroxy-2,8-dimethyl-chroman-4-yl)-acetic acid
CID 13850105
6-Chloro-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid
CID 16226776

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-(2-phenylethynyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-8-(2-phenylethynyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (CID 22638968) is 6-chloro-8-(2-phenylethynyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-8-(2-phenylethynyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-8-(2-phenylethynyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is O=C(O)C1Cc2cc(Cl)cc(C#Cc3ccccc3)c2OC1C(F)(F)F.
What is the InChIKey of 6-chloro-8-(2-phenylethynyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The InChIKey is WHZUBKZYNIPAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3O3/c20-14-8-12(7-6-11-4-2-1-3-5-11)16-13(9-14)10-15(18(24)25)17(26-16)19(21,22)23/h1-5,8-9,15,17H,10H2,(H,24,25).
What are the key properties of 6-chloro-8-(2-phenylethynyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
6-chloro-8-(2-phenylethynyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid has a molecular weight of 380.75 g/mol, XLogP of 4.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-(2-phenylethynyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 22638968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).