4-methyl-6-(oxan-2-yloxy)-2-phenyl-3-(2,4,6-trifluorophenyl)-2H-chromene

C27H23F3O3 — CID 177266119

IUPAC4-methyl-6-(oxan-2-yloxy)-2-phenyl-3-(2,4,6-trifluorophenyl)-2H-chromene
SMILESCC1=C(c2c(F)cc(F)cc2F)C(c2ccccc2)Oc2ccc(OC3CCCCO3)cc21
InChIInChI=1S/C27H23F3O3/c1-16-20-15-19(32-24-9-5-6-12-31-24)10-11-23(20)33-27(17-7-3-2-4-8-17)25(16)26-21(29)13-18(28)14-22(26)30/h2-4,7-8,10-11,13-15,24,27H,5-6,9,12H2,1H3
InChIKeyVBJQMLYOVLGULI-UHFFFAOYSA-N
MW452.47 g/mol
LogP7.07
Rot. Bonds4

About 4-methyl-6-(oxan-2-yloxy)-2-phenyl-3-(2,4,6-trifluorophenyl)-2H-chromene

4-methyl-6-(oxan-2-yloxy)-2-phenyl-3-(2,4,6-trifluorophenyl)-2H-chromene (PubChem CID 177266119) has the molecular formula C27H23F3O3 and a molecular weight of 452.47 g/mol. Its IUPAC name is 4-methyl-6-(oxan-2-yloxy)-2-phenyl-3-(2,4,6-trifluorophenyl)-2H-chromene.

Molecular Properties

Compound Name4-methyl-6-(oxan-2-yloxy)-2-phenyl-3-(2,4,6-trifluorophenyl)-2H-chromene
PubChem CID177266119
Molecular FormulaC27H23F3O3
Molecular Weight452.47 g/mol
Exact Mass452.16
IUPAC Name4-methyl-6-(oxan-2-yloxy)-2-phenyl-3-(2,4,6-trifluorophenyl)-2H-chromene
SMILESCC1=C(c2c(F)cc(F)cc2F)C(c2ccccc2)Oc2ccc(OC3CCCCO3)cc21
InChIInChI=1S/C27H23F3O3/c1-16-20-15-19(32-24-9-5-6-12-31-24)10-11-23(20)33-27(17-7-3-2-4-8-17)25(16)26-21(29)13-18(28)14-22(26)30/h2-4,7-8,10-11,13-15,24,27H,5-6,9,12H2,1H3
InChIKeyVBJQMLYOVLGULI-UHFFFAOYSA-N
XLogP7.07
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.47
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(oxan-2-yloxy)-2-phenyl-3-(2,4,6-trifluorophenyl)-2H-chromene?
The IUPAC name of 4-methyl-6-(oxan-2-yloxy)-2-phenyl-3-(2,4,6-trifluorophenyl)-2H-chromene (CID 177266119) is 4-methyl-6-(oxan-2-yloxy)-2-phenyl-3-(2,4,6-trifluorophenyl)-2H-chromene.
What is the SMILES notation for 4-methyl-6-(oxan-2-yloxy)-2-phenyl-3-(2,4,6-trifluorophenyl)-2H-chromene?
The canonical SMILES for 4-methyl-6-(oxan-2-yloxy)-2-phenyl-3-(2,4,6-trifluorophenyl)-2H-chromene is CC1=C(c2c(F)cc(F)cc2F)C(c2ccccc2)Oc2ccc(OC3CCCCO3)cc21.
What is the InChIKey of 4-methyl-6-(oxan-2-yloxy)-2-phenyl-3-(2,4,6-trifluorophenyl)-2H-chromene?
The InChIKey is VBJQMLYOVLGULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3O3/c1-16-20-15-19(32-24-9-5-6-12-31-24)10-11-23(20)33-27(17-7-3-2-4-8-17)25(16)26-21(29)13-18(28)14-22(26)30/h2-4,7-8,10-11,13-15,24,27H,5-6,9,12H2,1H3.
What are the key properties of 4-methyl-6-(oxan-2-yloxy)-2-phenyl-3-(2,4,6-trifluorophenyl)-2H-chromene?
4-methyl-6-(oxan-2-yloxy)-2-phenyl-3-(2,4,6-trifluorophenyl)-2H-chromene has a molecular weight of 452.47 g/mol, XLogP of 7.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(oxan-2-yloxy)-2-phenyl-3-(2,4,6-trifluorophenyl)-2H-chromene is sourced from PubChem (CID 177266119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).