[3-butyl-2-(4-methoxyphenyl)-7-methyl-6,8-dioxoisoquinolin-7-yl] propanoate

C24H27NO5 — CID 16745614

IUPAC[3-butyl-2-(4-methoxyphenyl)-7-methyl-6,8-dioxoisoquinolin-7-yl] propanoate
SMILESCCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1c1ccc(OC)cc1
InChIInChI=1S/C24H27NO5/c1-5-7-8-18-13-16-14-21(26)24(3,30-22(27)6-2)23(28)20(16)15-25(18)17-9-11-19(29-4)12-10-17/h9-15H,5-8H2,1-4H3
InChIKeyUOLSVOSVYYBVSQ-UHFFFAOYSA-N
MW409.48 g/mol
LogP4.26
Rot. Bonds7

About [3-butyl-2-(4-methoxyphenyl)-7-methyl-6,8-dioxoisoquinolin-7-yl] propanoate

[3-butyl-2-(4-methoxyphenyl)-7-methyl-6,8-dioxoisoquinolin-7-yl] propanoate (PubChem CID 16745614) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is [3-butyl-2-(4-methoxyphenyl)-7-methyl-6,8-dioxoisoquinolin-7-yl] propanoate.

Molecular Properties

Compound Name[3-butyl-2-(4-methoxyphenyl)-7-methyl-6,8-dioxoisoquinolin-7-yl] propanoate
PubChem CID16745614
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name[3-butyl-2-(4-methoxyphenyl)-7-methyl-6,8-dioxoisoquinolin-7-yl] propanoate
SMILESCCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1c1ccc(OC)cc1
InChIInChI=1S/C24H27NO5/c1-5-7-8-18-13-16-14-21(26)24(3,30-22(27)6-2)23(28)20(16)15-25(18)17-9-11-19(29-4)12-10-17/h9-15H,5-8H2,1-4H3
InChIKeyUOLSVOSVYYBVSQ-UHFFFAOYSA-N
XLogP4.26
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-2-(4-methoxyphenyl)-7-methyl-6,8-dioxoisoquinolin-7-yl] propanoate?
The IUPAC name of [3-butyl-2-(4-methoxyphenyl)-7-methyl-6,8-dioxoisoquinolin-7-yl] propanoate (CID 16745614) is [3-butyl-2-(4-methoxyphenyl)-7-methyl-6,8-dioxoisoquinolin-7-yl] propanoate.
What is the SMILES notation for [3-butyl-2-(4-methoxyphenyl)-7-methyl-6,8-dioxoisoquinolin-7-yl] propanoate?
The canonical SMILES for [3-butyl-2-(4-methoxyphenyl)-7-methyl-6,8-dioxoisoquinolin-7-yl] propanoate is CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1c1ccc(OC)cc1.
What is the InChIKey of [3-butyl-2-(4-methoxyphenyl)-7-methyl-6,8-dioxoisoquinolin-7-yl] propanoate?
The InChIKey is UOLSVOSVYYBVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5/c1-5-7-8-18-13-16-14-21(26)24(3,30-22(27)6-2)23(28)20(16)15-25(18)17-9-11-19(29-4)12-10-17/h9-15H,5-8H2,1-4H3.
What are the key properties of [3-butyl-2-(4-methoxyphenyl)-7-methyl-6,8-dioxoisoquinolin-7-yl] propanoate?
[3-butyl-2-(4-methoxyphenyl)-7-methyl-6,8-dioxoisoquinolin-7-yl] propanoate has a molecular weight of 409.48 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butyl-2-(4-methoxyphenyl)-7-methyl-6,8-dioxoisoquinolin-7-yl] propanoate is sourced from PubChem (CID 16745614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).