(4-bromo-8-ethenyl-6-oxonaphtho[1,2-c]isochromen-1-yl) 2,2-dimethylpropanoate

C24H19BrO4 — CID 15139698

IUPAC(4-bromo-8-ethenyl-6-oxonaphtho[1,2-c]isochromen-1-yl) 2,2-dimethylpropanoate
SMILESC=Cc1ccc2c(c1)c(=O)oc1c2ccc2c(OC(=O)C(C)(C)C)ccc(Br)c21
InChIInChI=1S/C24H19BrO4/c1-5-13-6-7-14-15-8-9-16-19(28-23(27)24(2,3)4)11-10-18(25)20(16)21(15)29-22(26)17(14)12-13/h5-12H,1H2,2-4H3
InChIKeyXGNLAPKSPQXQGY-UHFFFAOYSA-N
MW451.32 g/mol
LogP6.46
Rot. Bonds2

About (4-bromo-8-ethenyl-6-oxonaphtho[1,2-c]isochromen-1-yl) 2,2-dimethylpropanoate

(4-bromo-8-ethenyl-6-oxonaphtho[1,2-c]isochromen-1-yl) 2,2-dimethylpropanoate (PubChem CID 15139698) has the molecular formula C24H19BrO4 and a molecular weight of 451.32 g/mol. Its IUPAC name is (4-bromo-8-ethenyl-6-oxonaphtho[1,2-c]isochromen-1-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(4-bromo-8-ethenyl-6-oxonaphtho[1,2-c]isochromen-1-yl) 2,2-dimethylpropanoate
PubChem CID15139698
Molecular FormulaC24H19BrO4
Molecular Weight451.32 g/mol
Exact Mass450.05
IUPAC Name(4-bromo-8-ethenyl-6-oxonaphtho[1,2-c]isochromen-1-yl) 2,2-dimethylpropanoate
SMILESC=Cc1ccc2c(c1)c(=O)oc1c2ccc2c(OC(=O)C(C)(C)C)ccc(Br)c21
InChIInChI=1S/C24H19BrO4/c1-5-13-6-7-14-15-8-9-16-19(28-23(27)24(2,3)4)11-10-18(25)20(16)21(15)29-22(26)17(14)12-13/h5-12H,1H2,2-4H3
InChIKeyXGNLAPKSPQXQGY-UHFFFAOYSA-N
XLogP6.46
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.32
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-8-ethenyl-6-oxonaphtho[1,2-c]isochromen-1-yl) 2,2-dimethylpropanoate?
The IUPAC name of (4-bromo-8-ethenyl-6-oxonaphtho[1,2-c]isochromen-1-yl) 2,2-dimethylpropanoate (CID 15139698) is (4-bromo-8-ethenyl-6-oxonaphtho[1,2-c]isochromen-1-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for (4-bromo-8-ethenyl-6-oxonaphtho[1,2-c]isochromen-1-yl) 2,2-dimethylpropanoate?
The canonical SMILES for (4-bromo-8-ethenyl-6-oxonaphtho[1,2-c]isochromen-1-yl) 2,2-dimethylpropanoate is C=Cc1ccc2c(c1)c(=O)oc1c2ccc2c(OC(=O)C(C)(C)C)ccc(Br)c21.
What is the InChIKey of (4-bromo-8-ethenyl-6-oxonaphtho[1,2-c]isochromen-1-yl) 2,2-dimethylpropanoate?
The InChIKey is XGNLAPKSPQXQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrO4/c1-5-13-6-7-14-15-8-9-16-19(28-23(27)24(2,3)4)11-10-18(25)20(16)21(15)29-22(26)17(14)12-13/h5-12H,1H2,2-4H3.
What are the key properties of (4-bromo-8-ethenyl-6-oxonaphtho[1,2-c]isochromen-1-yl) 2,2-dimethylpropanoate?
(4-bromo-8-ethenyl-6-oxonaphtho[1,2-c]isochromen-1-yl) 2,2-dimethylpropanoate has a molecular weight of 451.32 g/mol, XLogP of 6.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-8-ethenyl-6-oxonaphtho[1,2-c]isochromen-1-yl) 2,2-dimethylpropanoate is sourced from PubChem (CID 15139698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).