3-tert-butyl-7-methoxy-4-(2-phenylethenylidene)-1H-isochromene

C22H24O2 — CID 11726971

IUPAC3-tert-butyl-7-methoxy-4-(2-phenylethenylidene)-1H-isochromene
SMILESCOc1ccc2c(c1)COC(C(C)(C)C)C2=C=Cc1ccccc1
InChIInChI=1S/C22H24O2/c1-22(2,3)21-20(12-10-16-8-6-5-7-9-16)19-13-11-18(23-4)14-17(19)15-24-21/h5-11,13-14,21H,15H2,1-4H3
InChIKeyBHEMLLHBIAFKFC-UHFFFAOYSA-N
MW320.43 g/mol
LogP5.34
Rot. Bonds2

About 3-tert-butyl-7-methoxy-4-(2-phenylethenylidene)-1H-isochromene

3-tert-butyl-7-methoxy-4-(2-phenylethenylidene)-1H-isochromene (PubChem CID 11726971) has the molecular formula C22H24O2 and a molecular weight of 320.43 g/mol. Its IUPAC name is 3-tert-butyl-7-methoxy-4-(2-phenylethenylidene)-1H-isochromene.

Molecular Properties

Compound Name3-tert-butyl-7-methoxy-4-(2-phenylethenylidene)-1H-isochromene
PubChem CID11726971
Molecular FormulaC22H24O2
Molecular Weight320.43 g/mol
Exact Mass320.18
IUPAC Name3-tert-butyl-7-methoxy-4-(2-phenylethenylidene)-1H-isochromene
SMILESCOc1ccc2c(c1)COC(C(C)(C)C)C2=C=Cc1ccccc1
InChIInChI=1S/C22H24O2/c1-22(2,3)21-20(12-10-16-8-6-5-7-9-16)19-13-11-18(23-4)14-17(19)15-24-21/h5-11,13-14,21H,15H2,1-4H3
InChIKeyBHEMLLHBIAFKFC-UHFFFAOYSA-N
XLogP5.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.43
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7-methoxy-4-(2-phenylethenylidene)-1H-isochromene?
The IUPAC name of 3-tert-butyl-7-methoxy-4-(2-phenylethenylidene)-1H-isochromene (CID 11726971) is 3-tert-butyl-7-methoxy-4-(2-phenylethenylidene)-1H-isochromene.
What is the SMILES notation for 3-tert-butyl-7-methoxy-4-(2-phenylethenylidene)-1H-isochromene?
The canonical SMILES for 3-tert-butyl-7-methoxy-4-(2-phenylethenylidene)-1H-isochromene is COc1ccc2c(c1)COC(C(C)(C)C)C2=C=Cc1ccccc1.
What is the InChIKey of 3-tert-butyl-7-methoxy-4-(2-phenylethenylidene)-1H-isochromene?
The InChIKey is BHEMLLHBIAFKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O2/c1-22(2,3)21-20(12-10-16-8-6-5-7-9-16)19-13-11-18(23-4)14-17(19)15-24-21/h5-11,13-14,21H,15H2,1-4H3.
What are the key properties of 3-tert-butyl-7-methoxy-4-(2-phenylethenylidene)-1H-isochromene?
3-tert-butyl-7-methoxy-4-(2-phenylethenylidene)-1H-isochromene has a molecular weight of 320.43 g/mol, XLogP of 5.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-7-methoxy-4-(2-phenylethenylidene)-1H-isochromene is sourced from PubChem (CID 11726971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).