4-(4-methylbenzoyl)isochromen-1-one

C17H12O3 — CID 71387247

IUPAC4-(4-methylbenzoyl)isochromen-1-one
SMILESCc1ccc(C(=O)c2coc(=O)c3ccccc23)cc1
InChIInChI=1S/C17H12O3/c1-11-6-8-12(9-7-11)16(18)15-10-20-17(19)14-5-3-2-4-13(14)15/h2-10H,1H3
InChIKeyAXFDKADICPBYIY-UHFFFAOYSA-N
MW264.28 g/mol
LogP3.33
Rot. Bonds2

About 4-(4-methylbenzoyl)isochromen-1-one

4-(4-methylbenzoyl)isochromen-1-one (PubChem CID 71387247) has the molecular formula C17H12O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 4-(4-methylbenzoyl)isochromen-1-one.

Molecular Properties

Compound Name4-(4-methylbenzoyl)isochromen-1-one
PubChem CID71387247
Molecular FormulaC17H12O3
Molecular Weight264.28 g/mol
Exact Mass264.08
IUPAC Name4-(4-methylbenzoyl)isochromen-1-one
SMILESCc1ccc(C(=O)c2coc(=O)c3ccccc23)cc1
InChIInChI=1S/C17H12O3/c1-11-6-8-12(9-7-11)16(18)15-10-20-17(19)14-5-3-2-4-13(14)15/h2-10H,1H3
InChIKeyAXFDKADICPBYIY-UHFFFAOYSA-N
XLogP3.33
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylbenzoyl)isochromen-1-one?
The IUPAC name of 4-(4-methylbenzoyl)isochromen-1-one (CID 71387247) is 4-(4-methylbenzoyl)isochromen-1-one.
What is the SMILES notation for 4-(4-methylbenzoyl)isochromen-1-one?
The canonical SMILES for 4-(4-methylbenzoyl)isochromen-1-one is Cc1ccc(C(=O)c2coc(=O)c3ccccc23)cc1.
What is the InChIKey of 4-(4-methylbenzoyl)isochromen-1-one?
The InChIKey is AXFDKADICPBYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O3/c1-11-6-8-12(9-7-11)16(18)15-10-20-17(19)14-5-3-2-4-13(14)15/h2-10H,1H3.
What are the key properties of 4-(4-methylbenzoyl)isochromen-1-one?
4-(4-methylbenzoyl)isochromen-1-one has a molecular weight of 264.28 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylbenzoyl)isochromen-1-one is sourced from PubChem (CID 71387247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).