2'-(2-chlorophenyl)-3'-(2,2-dimethylpropanoyl)-2,2-dimethylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione

C27H27ClN2O5 — CID 4886384

IUPAC2'-(2-chlorophenyl)-3'-(2,2-dimethylpropanoyl)-2,2-dimethylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione
SMILESCC1(C)OC(=O)C2(C(=O)O1)C(c1ccccc1Cl)C(C(=O)C(C)(C)C)N1N=Cc3ccccc3C12
InChIInChI=1S/C27H27ClN2O5/c1-25(2,3)22(31)20-19(17-12-8-9-13-18(17)28)27(23(32)34-26(4,5)35-24(27)33)21-16-11-7-6-10-15(16)14-29-30(20)21/h6-14,19-21H,1-5H3
InChIKeySAGVVZUJLGOLGD-UHFFFAOYSA-N
MW494.98 g/mol
LogP4.63
Rot. Bonds2

About 2'-(2-chlorophenyl)-3'-(2,2-dimethylpropanoyl)-2,2-dimethylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione

2'-(2-chlorophenyl)-3'-(2,2-dimethylpropanoyl)-2,2-dimethylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione (PubChem CID 4886384) has the molecular formula C27H27ClN2O5 and a molecular weight of 494.98 g/mol. Its IUPAC name is 2'-(2-chlorophenyl)-3'-(2,2-dimethylpropanoyl)-2,2-dimethylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione.

Molecular Properties

Compound Name2'-(2-chlorophenyl)-3'-(2,2-dimethylpropanoyl)-2,2-dimethylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione
PubChem CID4886384
Molecular FormulaC27H27ClN2O5
Molecular Weight494.98 g/mol
Exact Mass494.16
IUPAC Name2'-(2-chlorophenyl)-3'-(2,2-dimethylpropanoyl)-2,2-dimethylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione
SMILESCC1(C)OC(=O)C2(C(=O)O1)C(c1ccccc1Cl)C(C(=O)C(C)(C)C)N1N=Cc3ccccc3C12
InChIInChI=1S/C27H27ClN2O5/c1-25(2,3)22(31)20-19(17-12-8-9-13-18(17)28)27(23(32)34-26(4,5)35-24(27)33)21-16-11-7-6-10-15(16)14-29-30(20)21/h6-14,19-21H,1-5H3
InChIKeySAGVVZUJLGOLGD-UHFFFAOYSA-N
XLogP4.63
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2'-(2-chlorophenyl)-3'-(2,2-dimethylpropanoyl)-2,2-dimethylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione 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 2'-(2-chlorophenyl)-3'-(2,2-dimethylpropanoyl)-2,2-dimethylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione?
The IUPAC name of 2'-(2-chlorophenyl)-3'-(2,2-dimethylpropanoyl)-2,2-dimethylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione (CID 4886384) is 2'-(2-chlorophenyl)-3'-(2,2-dimethylpropanoyl)-2,2-dimethylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione.
What is the SMILES notation for 2'-(2-chlorophenyl)-3'-(2,2-dimethylpropanoyl)-2,2-dimethylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione?
The canonical SMILES for 2'-(2-chlorophenyl)-3'-(2,2-dimethylpropanoyl)-2,2-dimethylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione is CC1(C)OC(=O)C2(C(=O)O1)C(c1ccccc1Cl)C(C(=O)C(C)(C)C)N1N=Cc3ccccc3C12.
What is the InChIKey of 2'-(2-chlorophenyl)-3'-(2,2-dimethylpropanoyl)-2,2-dimethylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione?
The InChIKey is SAGVVZUJLGOLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O5/c1-25(2,3)22(31)20-19(17-12-8-9-13-18(17)28)27(23(32)34-26(4,5)35-24(27)33)21-16-11-7-6-10-15(16)14-29-30(20)21/h6-14,19-21H,1-5H3.
What are the key properties of 2'-(2-chlorophenyl)-3'-(2,2-dimethylpropanoyl)-2,2-dimethylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione?
2'-(2-chlorophenyl)-3'-(2,2-dimethylpropanoyl)-2,2-dimethylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione has a molecular weight of 494.98 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(2-chlorophenyl)-3'-(2,2-dimethylpropanoyl)-2,2-dimethylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione is sourced from PubChem (CID 4886384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).