2,2-dimethyl-3'-[4-(trifluoromethyl)phenyl]spiro[1-benzofuran-3,2'-chromene]

C25H19F3O2 — CID 132991168

IUPAC2,2-dimethyl-3'-[4-(trifluoromethyl)phenyl]spiro[1-benzofuran-3,2'-chromene]
SMILESCC1(C)Oc2ccccc2C12Oc1ccccc1C=C2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H19F3O2/c1-23(2)24(19-8-4-6-10-22(19)29-23)20(15-17-7-3-5-9-21(17)30-24)16-11-13-18(14-12-16)25(26,27)28/h3-15H,1-2H3
InChIKeyQARCINVBGXHQKD-UHFFFAOYSA-N
MW408.42 g/mol
LogP6.70
Rot. Bonds1

About 2,2-dimethyl-3'-[4-(trifluoromethyl)phenyl]spiro[1-benzofuran-3,2'-chromene]

2,2-dimethyl-3'-[4-(trifluoromethyl)phenyl]spiro[1-benzofuran-3,2'-chromene] (PubChem CID 132991168) has the molecular formula C25H19F3O2 and a molecular weight of 408.42 g/mol. Its IUPAC name is 2,2-dimethyl-3'-[4-(trifluoromethyl)phenyl]spiro[1-benzofuran-3,2'-chromene].

Molecular Properties

Compound Name2,2-dimethyl-3'-[4-(trifluoromethyl)phenyl]spiro[1-benzofuran-3,2'-chromene]
PubChem CID132991168
Molecular FormulaC25H19F3O2
Molecular Weight408.42 g/mol
Exact Mass408.13
IUPAC Name2,2-dimethyl-3'-[4-(trifluoromethyl)phenyl]spiro[1-benzofuran-3,2'-chromene]
SMILESCC1(C)Oc2ccccc2C12Oc1ccccc1C=C2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H19F3O2/c1-23(2)24(19-8-4-6-10-22(19)29-23)20(15-17-7-3-5-9-21(17)30-24)16-11-13-18(14-12-16)25(26,27)28/h3-15H,1-2H3
InChIKeyQARCINVBGXHQKD-UHFFFAOYSA-N
XLogP6.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.42
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3'-[4-(trifluoromethyl)phenyl]spiro[1-benzofuran-3,2'-chromene]?
The IUPAC name of 2,2-dimethyl-3'-[4-(trifluoromethyl)phenyl]spiro[1-benzofuran-3,2'-chromene] (CID 132991168) is 2,2-dimethyl-3'-[4-(trifluoromethyl)phenyl]spiro[1-benzofuran-3,2'-chromene].
What is the SMILES notation for 2,2-dimethyl-3'-[4-(trifluoromethyl)phenyl]spiro[1-benzofuran-3,2'-chromene]?
The canonical SMILES for 2,2-dimethyl-3'-[4-(trifluoromethyl)phenyl]spiro[1-benzofuran-3,2'-chromene] is CC1(C)Oc2ccccc2C12Oc1ccccc1C=C2c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2,2-dimethyl-3'-[4-(trifluoromethyl)phenyl]spiro[1-benzofuran-3,2'-chromene]?
The InChIKey is QARCINVBGXHQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3O2/c1-23(2)24(19-8-4-6-10-22(19)29-23)20(15-17-7-3-5-9-21(17)30-24)16-11-13-18(14-12-16)25(26,27)28/h3-15H,1-2H3.
What are the key properties of 2,2-dimethyl-3'-[4-(trifluoromethyl)phenyl]spiro[1-benzofuran-3,2'-chromene]?
2,2-dimethyl-3'-[4-(trifluoromethyl)phenyl]spiro[1-benzofuran-3,2'-chromene] has a molecular weight of 408.42 g/mol, XLogP of 6.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3'-[4-(trifluoromethyl)phenyl]spiro[1-benzofuran-3,2'-chromene] is sourced from PubChem (CID 132991168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).