6-chloro-8-iodo-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethyl 6-chloro-8-prop-1-ynyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C27H17Cl2F6IO6 — CID 158056325

IUPAC6-chloro-8-iodo-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethyl 6-chloro-8-prop-1-ynyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCC#Cc1cc(Cl)cc2c1OC(C(F)(F)F)C(C(=O)OCC)=C2.O=C(O)C1=Cc2cc(Cl)cc(I)c2OC1C(F)(F)F
InChIInChI=1S/C16H12ClF3O3.C11H5ClF3IO3/c1-3-5-9-6-11(17)7-10-8-12(15(21)22-4-2)14(16(18,19)20)23-13(9)10;12-5-1-4-2-6(10(17)18)9(11(13,14)15)19-8(4)7(16)3-5/h6-8,14H,4H2,1-2H3;1-3,9H,(H,17,18)
InChIKeyFKCFMDAJCLSBQL-UHFFFAOYSA-N
MW749.22 g/mol
LogP7.72
Rot. Bonds3

About 6-chloro-8-iodo-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethyl 6-chloro-8-prop-1-ynyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate

6-chloro-8-iodo-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethyl 6-chloro-8-prop-1-ynyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 158056325) has the molecular formula C27H17Cl2F6IO6 and a molecular weight of 749.22 g/mol. Its IUPAC name is 6-chloro-8-iodo-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethyl 6-chloro-8-prop-1-ynyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name6-chloro-8-iodo-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethyl 6-chloro-8-prop-1-ynyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID158056325
Molecular FormulaC27H17Cl2F6IO6
Molecular Weight749.22 g/mol
Exact Mass747.94
IUPAC Name6-chloro-8-iodo-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethyl 6-chloro-8-prop-1-ynyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCC#Cc1cc(Cl)cc2c1OC(C(F)(F)F)C(C(=O)OCC)=C2.O=C(O)C1=Cc2cc(Cl)cc(I)c2OC1C(F)(F)F
InChIInChI=1S/C16H12ClF3O3.C11H5ClF3IO3/c1-3-5-9-6-11(17)7-10-8-12(15(21)22-4-2)14(16(18,19)20)23-13(9)10;12-5-1-4-2-6(10(17)18)9(11(13,14)15)19-8(4)7(16)3-5/h6-8,14H,4H2,1-2H3;1-3,9H,(H,17,18)
InChIKeyFKCFMDAJCLSBQL-UHFFFAOYSA-N
XLogP7.72
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.22
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-chloro-8-[2-(4-methylphenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 58934696
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
(2R)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11533484
ethyl 6-methyl-8-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 86599573
ethyl 6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 15458898
ethyl 8-(2-deuterioethynyl)-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118067829
8-(3-amino-5-methoxycarbonylphenyl)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 87889525
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
aminooxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 144889799

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-iodo-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethyl 6-chloro-8-prop-1-ynyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of 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) is 6-chloro-8-iodo-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethyl 6-chloro-8-prop-1-ynyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for 6-chloro-8-iodo-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethyl 6-chloro-8-prop-1-ynyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for 6-chloro-8-iodo-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethyl 6-chloro-8-prop-1-ynyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate is CC#Cc1cc(Cl)cc2c1OC(C(F)(F)F)C(C(=O)OCC)=C2.O=C(O)C1=Cc2cc(Cl)cc(I)c2OC1C(F)(F)F.
What is the InChIKey of 6-chloro-8-iodo-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethyl 6-chloro-8-prop-1-ynyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is FKCFMDAJCLSBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3O3.C11H5ClF3IO3/c1-3-5-9-6-11(17)7-10-8-12(15(21)22-4-2)14(16(18,19)20)23-13(9)10;12-5-1-4-2-6(10(17)18)9(11(13,14)15)19-8(4)7(16)3-5/h6-8,14H,4H2,1-2H3;1-3,9H,(H,17,18).
What are the key properties of 6-chloro-8-iodo-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethyl 6-chloro-8-prop-1-ynyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
6-chloro-8-iodo-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethyl 6-chloro-8-prop-1-ynyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 749.22 g/mol, XLogP of 7.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-iodo-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethyl 6-chloro-8-prop-1-ynyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 158056325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).