7-iodo-8-phenyl-6a,12b-dihydronaphtho[2,1-c]isochromen-5-one

C23H15IO2 — CID 134841990

IUPAC7-iodo-8-phenyl-6a,12b-dihydronaphtho[2,1-c]isochromen-5-one
SMILESO=C1OC2C(I)=C(c3ccccc3)c3ccccc3C2c2ccccc21
InChIInChI=1S/C23H15IO2/c24-21-19(14-8-2-1-3-9-14)15-10-4-5-11-16(15)20-17-12-6-7-13-18(17)23(25)26-22(20)21/h1-13,20,22H
InChIKeyLZWSQTUTJNBUCG-UHFFFAOYSA-N
MW450.28 g/mol
LogP5.57
Rot. Bonds1

About 7-iodo-8-phenyl-6a,12b-dihydronaphtho[2,1-c]isochromen-5-one

7-iodo-8-phenyl-6a,12b-dihydronaphtho[2,1-c]isochromen-5-one (PubChem CID 134841990) has the molecular formula C23H15IO2 and a molecular weight of 450.28 g/mol. Its IUPAC name is 7-iodo-8-phenyl-6a,12b-dihydronaphtho[2,1-c]isochromen-5-one.

Molecular Properties

Compound Name7-iodo-8-phenyl-6a,12b-dihydronaphtho[2,1-c]isochromen-5-one
PubChem CID134841990
Molecular FormulaC23H15IO2
Molecular Weight450.28 g/mol
Exact Mass450.01
IUPAC Name7-iodo-8-phenyl-6a,12b-dihydronaphtho[2,1-c]isochromen-5-one
SMILESO=C1OC2C(I)=C(c3ccccc3)c3ccccc3C2c2ccccc21
InChIInChI=1S/C23H15IO2/c24-21-19(14-8-2-1-3-9-14)15-10-4-5-11-16(15)20-17-12-6-7-13-18(17)23(25)26-22(20)21/h1-13,20,22H
InChIKeyLZWSQTUTJNBUCG-UHFFFAOYSA-N
XLogP5.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.28
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-iodo-8-phenyl-6a,12b-dihydronaphtho[2,1-c]isochromen-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-iodo-8-phenyl-6a,12b-dihydronaphtho[2,1-c]isochromen-5-one?
The IUPAC name of 7-iodo-8-phenyl-6a,12b-dihydronaphtho[2,1-c]isochromen-5-one (CID 134841990) is 7-iodo-8-phenyl-6a,12b-dihydronaphtho[2,1-c]isochromen-5-one.
What is the SMILES notation for 7-iodo-8-phenyl-6a,12b-dihydronaphtho[2,1-c]isochromen-5-one?
The canonical SMILES for 7-iodo-8-phenyl-6a,12b-dihydronaphtho[2,1-c]isochromen-5-one is O=C1OC2C(I)=C(c3ccccc3)c3ccccc3C2c2ccccc21.
What is the InChIKey of 7-iodo-8-phenyl-6a,12b-dihydronaphtho[2,1-c]isochromen-5-one?
The InChIKey is LZWSQTUTJNBUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15IO2/c24-21-19(14-8-2-1-3-9-14)15-10-4-5-11-16(15)20-17-12-6-7-13-18(17)23(25)26-22(20)21/h1-13,20,22H.
What are the key properties of 7-iodo-8-phenyl-6a,12b-dihydronaphtho[2,1-c]isochromen-5-one?
7-iodo-8-phenyl-6a,12b-dihydronaphtho[2,1-c]isochromen-5-one has a molecular weight of 450.28 g/mol, XLogP of 5.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-8-phenyl-6a,12b-dihydronaphtho[2,1-c]isochromen-5-one is sourced from PubChem (CID 134841990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).