(3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) 3-phenylpropanoate

C23H24O5 — CID 16745546

IUPAC(3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) 3-phenylpropanoate
SMILESCCCCC1=CC2=CC(=O)C(C)(OC(=O)CCc3ccccc3)C(=O)C2=CO1
InChIInChI=1S/C23H24O5/c1-3-4-10-18-13-17-14-20(24)23(2,22(26)19(17)15-27-18)28-21(25)12-11-16-8-6-5-7-9-16/h5-9,13-15H,3-4,10-12H2,1-2H3
InChIKeyLVZNJVZKRONOLU-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.99
Rot. Bonds7

About (3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) 3-phenylpropanoate

(3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) 3-phenylpropanoate (PubChem CID 16745546) has the molecular formula C23H24O5 and a molecular weight of 380.44 g/mol. Its IUPAC name is (3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) 3-phenylpropanoate.

Molecular Properties

Compound Name(3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) 3-phenylpropanoate
PubChem CID16745546
Molecular FormulaC23H24O5
Molecular Weight380.44 g/mol
Exact Mass380.16
IUPAC Name(3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) 3-phenylpropanoate
SMILESCCCCC1=CC2=CC(=O)C(C)(OC(=O)CCc3ccccc3)C(=O)C2=CO1
InChIInChI=1S/C23H24O5/c1-3-4-10-18-13-17-14-20(24)23(2,22(26)19(17)15-27-18)28-21(25)12-11-16-8-6-5-7-9-16/h5-9,13-15H,3-4,10-12H2,1-2H3
InChIKeyLVZNJVZKRONOLU-UHFFFAOYSA-N
XLogP3.99
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) 3-phenylpropanoate?
The IUPAC name of (3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) 3-phenylpropanoate (CID 16745546) is (3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) 3-phenylpropanoate.
What is the SMILES notation for (3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) 3-phenylpropanoate?
The canonical SMILES for (3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) 3-phenylpropanoate is CCCCC1=CC2=CC(=O)C(C)(OC(=O)CCc3ccccc3)C(=O)C2=CO1.
What is the InChIKey of (3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) 3-phenylpropanoate?
The InChIKey is LVZNJVZKRONOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O5/c1-3-4-10-18-13-17-14-20(24)23(2,22(26)19(17)15-27-18)28-21(25)12-11-16-8-6-5-7-9-16/h5-9,13-15H,3-4,10-12H2,1-2H3.
What are the key properties of (3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) 3-phenylpropanoate?
(3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) 3-phenylpropanoate has a molecular weight of 380.44 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) 3-phenylpropanoate is sourced from PubChem (CID 16745546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).