methyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-5H-chromene-3-carboxylate

C16H16ClF3O3 — CID 163763017

IUPACmethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-5H-chromene-3-carboxylate
SMILESCOC(=O)C1=C(C(F)(F)F)OC2=CC(C(C)(C)C)=C(Cl)CC2=C1
InChIInChI=1S/C16H16ClF3O3/c1-15(2,3)10-7-12-8(6-11(10)17)5-9(14(21)22-4)13(23-12)16(18,19)20/h5,7H,6H2,1-4H3
InChIKeyIMJOZSNJYJNPBT-UHFFFAOYSA-N
MW348.75 g/mol
LogP4.76
Rot. Bonds1

About methyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-5H-chromene-3-carboxylate

methyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-5H-chromene-3-carboxylate (PubChem CID 163763017) has the molecular formula C16H16ClF3O3 and a molecular weight of 348.75 g/mol. Its IUPAC name is methyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-5H-chromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-5H-chromene-3-carboxylate
PubChem CID163763017
Molecular FormulaC16H16ClF3O3
Molecular Weight348.75 g/mol
Exact Mass348.07
IUPAC Namemethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-5H-chromene-3-carboxylate
SMILESCOC(=O)C1=C(C(F)(F)F)OC2=CC(C(C)(C)C)=C(Cl)CC2=C1
InChIInChI=1S/C16H16ClF3O3/c1-15(2,3)10-7-12-8(6-11(10)17)5-9(14(21)22-4)13(23-12)16(18,19)20/h5,7H,6H2,1-4H3
InChIKeyIMJOZSNJYJNPBT-UHFFFAOYSA-N
XLogP4.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.75
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-tert-butyl-6-chloro-2-(trifluoromethyl)-5H-chromene-3-carboxylic acid
CID 91270142
4-(chloromethyl)-7-methyl-7-[(1Z,3Z)-penta-1,3-dienyl]-6H-chromen-2-one
CID 144983843

Frequently Asked Questions

What is the IUPAC name of methyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-5H-chromene-3-carboxylate?
The IUPAC name of methyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-5H-chromene-3-carboxylate (CID 163763017) is methyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-5H-chromene-3-carboxylate.
What is the SMILES notation for methyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-5H-chromene-3-carboxylate?
The canonical SMILES for methyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-5H-chromene-3-carboxylate is COC(=O)C1=C(C(F)(F)F)OC2=CC(C(C)(C)C)=C(Cl)CC2=C1.
What is the InChIKey of methyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-5H-chromene-3-carboxylate?
The InChIKey is IMJOZSNJYJNPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3O3/c1-15(2,3)10-7-12-8(6-11(10)17)5-9(14(21)22-4)13(23-12)16(18,19)20/h5,7H,6H2,1-4H3.
What are the key properties of methyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-5H-chromene-3-carboxylate?
methyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-5H-chromene-3-carboxylate has a molecular weight of 348.75 g/mol, XLogP of 4.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-5H-chromene-3-carboxylate is sourced from PubChem (CID 163763017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).