6-[2-(3-chlorophenyl)ethynyl]-2,2-dimethyl-7-[4-(trifluoromethoxy)phenyl]furo[3,2-g][1,3]benzodioxin-4-one

C27H16ClF3O5 — CID 71734922

IUPAC6-[2-(3-chlorophenyl)ethynyl]-2,2-dimethyl-7-[4-(trifluoromethoxy)phenyl]furo[3,2-g][1,3]benzodioxin-4-one
SMILESCC1(C)OC(=O)c2cc3c(C#Cc4cccc(Cl)c4)c(-c4ccc(OC(F)(F)F)cc4)oc3cc2O1
InChIInChI=1S/C27H16ClF3O5/c1-26(2)35-23-14-22-20(13-21(23)25(32)36-26)19(11-6-15-4-3-5-17(28)12-15)24(33-22)16-7-9-18(10-8-16)34-27(29,30)31/h3-5,7-10,12-14H,1-2H3
InChIKeyZXTNLBLFEWQFKD-UHFFFAOYSA-N
MW512.87 g/mol
LogP7.34
Rot. Bonds2

About 6-[2-(3-chlorophenyl)ethynyl]-2,2-dimethyl-7-[4-(trifluoromethoxy)phenyl]furo[3,2-g][1,3]benzodioxin-4-one

6-[2-(3-chlorophenyl)ethynyl]-2,2-dimethyl-7-[4-(trifluoromethoxy)phenyl]furo[3,2-g][1,3]benzodioxin-4-one (PubChem CID 71734922) has the molecular formula C27H16ClF3O5 and a molecular weight of 512.87 g/mol. Its IUPAC name is 6-[2-(3-chlorophenyl)ethynyl]-2,2-dimethyl-7-[4-(trifluoromethoxy)phenyl]furo[3,2-g][1,3]benzodioxin-4-one.

Molecular Properties

Compound Name6-[2-(3-chlorophenyl)ethynyl]-2,2-dimethyl-7-[4-(trifluoromethoxy)phenyl]furo[3,2-g][1,3]benzodioxin-4-one
PubChem CID71734922
Molecular FormulaC27H16ClF3O5
Molecular Weight512.87 g/mol
Exact Mass512.06
IUPAC Name6-[2-(3-chlorophenyl)ethynyl]-2,2-dimethyl-7-[4-(trifluoromethoxy)phenyl]furo[3,2-g][1,3]benzodioxin-4-one
SMILESCC1(C)OC(=O)c2cc3c(C#Cc4cccc(Cl)c4)c(-c4ccc(OC(F)(F)F)cc4)oc3cc2O1
InChIInChI=1S/C27H16ClF3O5/c1-26(2)35-23-14-22-20(13-21(23)25(32)36-26)19(11-6-15-4-3-5-17(28)12-15)24(33-22)16-7-9-18(10-8-16)34-27(29,30)31/h3-5,7-10,12-14H,1-2H3
InChIKeyZXTNLBLFEWQFKD-UHFFFAOYSA-N
XLogP7.34
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.87
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 44554895
CID 44554895
CID 70981706
CID 70981706
CID 70982811
CID 70982811
CID 71734671
CID 71734671
CID 71734672
CID 71734672
CID 71561687
CID 71561687
CID 989994
CID 989994
CID 1614134
CID 1614134
CID 44599245
CID 44599245
CID 45104304
CID 45104304
CID 71734676
CID 71734676
CID 707805
CID 707805

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-chlorophenyl)ethynyl]-2,2-dimethyl-7-[4-(trifluoromethoxy)phenyl]furo[3,2-g][1,3]benzodioxin-4-one?
The IUPAC name of 6-[2-(3-chlorophenyl)ethynyl]-2,2-dimethyl-7-[4-(trifluoromethoxy)phenyl]furo[3,2-g][1,3]benzodioxin-4-one (CID 71734922) is 6-[2-(3-chlorophenyl)ethynyl]-2,2-dimethyl-7-[4-(trifluoromethoxy)phenyl]furo[3,2-g][1,3]benzodioxin-4-one.
What is the SMILES notation for 6-[2-(3-chlorophenyl)ethynyl]-2,2-dimethyl-7-[4-(trifluoromethoxy)phenyl]furo[3,2-g][1,3]benzodioxin-4-one?
The canonical SMILES for 6-[2-(3-chlorophenyl)ethynyl]-2,2-dimethyl-7-[4-(trifluoromethoxy)phenyl]furo[3,2-g][1,3]benzodioxin-4-one is CC1(C)OC(=O)c2cc3c(C#Cc4cccc(Cl)c4)c(-c4ccc(OC(F)(F)F)cc4)oc3cc2O1.
What is the InChIKey of 6-[2-(3-chlorophenyl)ethynyl]-2,2-dimethyl-7-[4-(trifluoromethoxy)phenyl]furo[3,2-g][1,3]benzodioxin-4-one?
The InChIKey is ZXTNLBLFEWQFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16ClF3O5/c1-26(2)35-23-14-22-20(13-21(23)25(32)36-26)19(11-6-15-4-3-5-17(28)12-15)24(33-22)16-7-9-18(10-8-16)34-27(29,30)31/h3-5,7-10,12-14H,1-2H3.
What are the key properties of 6-[2-(3-chlorophenyl)ethynyl]-2,2-dimethyl-7-[4-(trifluoromethoxy)phenyl]furo[3,2-g][1,3]benzodioxin-4-one?
6-[2-(3-chlorophenyl)ethynyl]-2,2-dimethyl-7-[4-(trifluoromethoxy)phenyl]furo[3,2-g][1,3]benzodioxin-4-one has a molecular weight of 512.87 g/mol, XLogP of 7.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-chlorophenyl)ethynyl]-2,2-dimethyl-7-[4-(trifluoromethoxy)phenyl]furo[3,2-g][1,3]benzodioxin-4-one is sourced from PubChem (CID 71734922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).