4-iodo-1-[(2-methylpropan-2-yl)oxy]-3-phenyl-1H-isochromene

C19H19IO2 — CID 11618355

IUPAC4-iodo-1-[(2-methylpropan-2-yl)oxy]-3-phenyl-1H-isochromene
SMILESCC(C)(C)OC1OC(c2ccccc2)=C(I)c2ccccc21
InChIInChI=1S/C19H19IO2/c1-19(2,3)22-18-15-12-8-7-11-14(15)16(20)17(21-18)13-9-5-4-6-10-13/h4-12,18H,1-3H3
InChIKeyNDBIWZNGZPJFLA-UHFFFAOYSA-N
MW406.26 g/mol
LogP5.79
Rot. Bonds2

About 4-iodo-1-[(2-methylpropan-2-yl)oxy]-3-phenyl-1H-isochromene

4-iodo-1-[(2-methylpropan-2-yl)oxy]-3-phenyl-1H-isochromene (PubChem CID 11618355) has the molecular formula C19H19IO2 and a molecular weight of 406.26 g/mol. Its IUPAC name is 4-iodo-1-[(2-methylpropan-2-yl)oxy]-3-phenyl-1H-isochromene.

Molecular Properties

Compound Name4-iodo-1-[(2-methylpropan-2-yl)oxy]-3-phenyl-1H-isochromene
PubChem CID11618355
Molecular FormulaC19H19IO2
Molecular Weight406.26 g/mol
Exact Mass406.04
IUPAC Name4-iodo-1-[(2-methylpropan-2-yl)oxy]-3-phenyl-1H-isochromene
SMILESCC(C)(C)OC1OC(c2ccccc2)=C(I)c2ccccc21
InChIInChI=1S/C19H19IO2/c1-19(2,3)22-18-15-12-8-7-11-14(15)16(20)17(21-18)13-9-5-4-6-10-13/h4-12,18H,1-3H3
InChIKeyNDBIWZNGZPJFLA-UHFFFAOYSA-N
XLogP5.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.26
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-[(2-methylpropan-2-yl)oxy]-3-phenyl-1H-isochromene?
The IUPAC name of 4-iodo-1-[(2-methylpropan-2-yl)oxy]-3-phenyl-1H-isochromene (CID 11618355) is 4-iodo-1-[(2-methylpropan-2-yl)oxy]-3-phenyl-1H-isochromene.
What is the SMILES notation for 4-iodo-1-[(2-methylpropan-2-yl)oxy]-3-phenyl-1H-isochromene?
The canonical SMILES for 4-iodo-1-[(2-methylpropan-2-yl)oxy]-3-phenyl-1H-isochromene is CC(C)(C)OC1OC(c2ccccc2)=C(I)c2ccccc21.
What is the InChIKey of 4-iodo-1-[(2-methylpropan-2-yl)oxy]-3-phenyl-1H-isochromene?
The InChIKey is NDBIWZNGZPJFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19IO2/c1-19(2,3)22-18-15-12-8-7-11-14(15)16(20)17(21-18)13-9-5-4-6-10-13/h4-12,18H,1-3H3.
What are the key properties of 4-iodo-1-[(2-methylpropan-2-yl)oxy]-3-phenyl-1H-isochromene?
4-iodo-1-[(2-methylpropan-2-yl)oxy]-3-phenyl-1H-isochromene has a molecular weight of 406.26 g/mol, XLogP of 5.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-[(2-methylpropan-2-yl)oxy]-3-phenyl-1H-isochromene is sourced from PubChem (CID 11618355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).