3-iodo-2-phenyl-8-propan-2-ylpyrano[2,3-e]isoindol-4-one

C20H16INO2 — CID 67067836

IUPAC3-iodo-2-phenyl-8-propan-2-ylpyrano[2,3-e]isoindol-4-one
SMILESCC(C)n1cc2ccc3c(=O)c(I)c(-c4ccccc4)oc3c2c1
InChIInChI=1S/C20H16INO2/c1-12(2)22-10-14-8-9-15-18(23)17(21)19(13-6-4-3-5-7-13)24-20(15)16(14)11-22/h3-12H,1-2H3
InChIKeyFUCIAQYHVDGPHM-UHFFFAOYSA-N
MW429.26 g/mol
LogP5.60
Rot. Bonds2

About 3-iodo-2-phenyl-8-propan-2-ylpyrano[2,3-e]isoindol-4-one

3-iodo-2-phenyl-8-propan-2-ylpyrano[2,3-e]isoindol-4-one (PubChem CID 67067836) has the molecular formula C20H16INO2 and a molecular weight of 429.26 g/mol. Its IUPAC name is 3-iodo-2-phenyl-8-propan-2-ylpyrano[2,3-e]isoindol-4-one.

Molecular Properties

Compound Name3-iodo-2-phenyl-8-propan-2-ylpyrano[2,3-e]isoindol-4-one
PubChem CID67067836
Molecular FormulaC20H16INO2
Molecular Weight429.26 g/mol
Exact Mass429.02
IUPAC Name3-iodo-2-phenyl-8-propan-2-ylpyrano[2,3-e]isoindol-4-one
SMILESCC(C)n1cc2ccc3c(=O)c(I)c(-c4ccccc4)oc3c2c1
InChIInChI=1S/C20H16INO2/c1-12(2)22-10-14-8-9-15-18(23)17(21)19(13-6-4-3-5-7-13)24-20(15)16(14)11-22/h3-12H,1-2H3
InChIKeyFUCIAQYHVDGPHM-UHFFFAOYSA-N
XLogP5.60
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.26
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-2-phenyl-8-propan-2-ylpyrano[2,3-e]isoindol-4-one?
The IUPAC name of 3-iodo-2-phenyl-8-propan-2-ylpyrano[2,3-e]isoindol-4-one (CID 67067836) is 3-iodo-2-phenyl-8-propan-2-ylpyrano[2,3-e]isoindol-4-one.
What is the SMILES notation for 3-iodo-2-phenyl-8-propan-2-ylpyrano[2,3-e]isoindol-4-one?
The canonical SMILES for 3-iodo-2-phenyl-8-propan-2-ylpyrano[2,3-e]isoindol-4-one is CC(C)n1cc2ccc3c(=O)c(I)c(-c4ccccc4)oc3c2c1.
What is the InChIKey of 3-iodo-2-phenyl-8-propan-2-ylpyrano[2,3-e]isoindol-4-one?
The InChIKey is FUCIAQYHVDGPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16INO2/c1-12(2)22-10-14-8-9-15-18(23)17(21)19(13-6-4-3-5-7-13)24-20(15)16(14)11-22/h3-12H,1-2H3.
What are the key properties of 3-iodo-2-phenyl-8-propan-2-ylpyrano[2,3-e]isoindol-4-one?
3-iodo-2-phenyl-8-propan-2-ylpyrano[2,3-e]isoindol-4-one has a molecular weight of 429.26 g/mol, XLogP of 5.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-2-phenyl-8-propan-2-ylpyrano[2,3-e]isoindol-4-one is sourced from PubChem (CID 67067836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).