[8-[(3-chlorophenyl)hydrazinylidene]-9-methyl-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] acetate

C23H25ClN2O4 — CID 4572569

IUPAC[8-[(3-chlorophenyl)hydrazinylidene]-9-methyl-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] acetate
SMILESC=C1CC(OC(C)=O)C2C(=C)C(=O)OC2C2C(C)C(=NNc3cccc(Cl)c3)CC12
InChIInChI=1S/C23H25ClN2O4/c1-11-8-19(29-14(4)27)21-13(3)23(28)30-22(21)20-12(2)18(10-17(11)20)26-25-16-7-5-6-15(24)9-16/h5-7,9,12,17,19-22,25H,1,3,8,10H2,2,4H3
InChIKeyDHQXESVJPSVSRB-UHFFFAOYSA-N
MW428.92 g/mol
LogP4.37
Rot. Bonds3

About [8-[(3-chlorophenyl)hydrazinylidene]-9-methyl-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] acetate

[8-[(3-chlorophenyl)hydrazinylidene]-9-methyl-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] acetate (PubChem CID 4572569) has the molecular formula C23H25ClN2O4 and a molecular weight of 428.92 g/mol. Its IUPAC name is [8-[(3-chlorophenyl)hydrazinylidene]-9-methyl-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] acetate.

Molecular Properties

Compound Name[8-[(3-chlorophenyl)hydrazinylidene]-9-methyl-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] acetate
PubChem CID4572569
Molecular FormulaC23H25ClN2O4
Molecular Weight428.92 g/mol
Exact Mass428.15
IUPAC Name[8-[(3-chlorophenyl)hydrazinylidene]-9-methyl-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] acetate
SMILESC=C1CC(OC(C)=O)C2C(=C)C(=O)OC2C2C(C)C(=NNc3cccc(Cl)c3)CC12
InChIInChI=1S/C23H25ClN2O4/c1-11-8-19(29-14(4)27)21-13(3)23(28)30-22(21)20-12(2)18(10-17(11)20)26-25-16-7-5-6-15(24)9-16/h5-7,9,12,17,19-22,25H,1,3,8,10H2,2,4H3
InChIKeyDHQXESVJPSVSRB-UHFFFAOYSA-N
XLogP4.37
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [8-[(3-chlorophenyl)hydrazinylidene]-9-methyl-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] acetate with MolForge

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Related Compounds

[(3aR,6E,10E,11aR)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 177391174
[(3aS,4R,6aR,8R,9S,9aS,9bR)-8-acetyloxy-9-hydroxy-9-(hydroxymethyl)-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (2R)-3-chloro-2-hydroxy-2-methylpropanoate
CID 163080272
[(4R,7E)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] acetate
CID 154790210
[(3aR,4S,6aS,9R,9aS,9bS)-6a,9-dihydroperoxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate
CID 163046569
(4-acetyloxy-7-hydroxy-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-10-yl)methyl acetate
CID 163041127
[(3aS,4R,6Z,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 163036237
[(6Z,10Z)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 6436774
[(3aR,4S,6aR,8S,9S,9aS,9bS)-9-(chloromethyl)-8,9-dihydroxy-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylpropanoate
CID 163018333
N'-(3-chlorophenyl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carbohydrazide
CID 43057495
(3S)-N-(3-chlorophenyl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 678914
N',1-bis(3-chlorophenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 43059071
[(3aR,4S,5aR,6R,9aS,9bR)-5a-ethenyl-6-hydroxy-3,9-dimethylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrofuro[2,3-f]isochromen-4-yl] acetate
CID 163019603

Frequently Asked Questions

What is the IUPAC name of [8-[(3-chlorophenyl)hydrazinylidene]-9-methyl-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] acetate?
The IUPAC name of [8-[(3-chlorophenyl)hydrazinylidene]-9-methyl-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] acetate (CID 4572569) is [8-[(3-chlorophenyl)hydrazinylidene]-9-methyl-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] acetate.
What is the SMILES notation for [8-[(3-chlorophenyl)hydrazinylidene]-9-methyl-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] acetate?
The canonical SMILES for [8-[(3-chlorophenyl)hydrazinylidene]-9-methyl-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] acetate is C=C1CC(OC(C)=O)C2C(=C)C(=O)OC2C2C(C)C(=NNc3cccc(Cl)c3)CC12.
What is the InChIKey of [8-[(3-chlorophenyl)hydrazinylidene]-9-methyl-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] acetate?
The InChIKey is DHQXESVJPSVSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O4/c1-11-8-19(29-14(4)27)21-13(3)23(28)30-22(21)20-12(2)18(10-17(11)20)26-25-16-7-5-6-15(24)9-16/h5-7,9,12,17,19-22,25H,1,3,8,10H2,2,4H3.
What are the key properties of [8-[(3-chlorophenyl)hydrazinylidene]-9-methyl-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] acetate?
[8-[(3-chlorophenyl)hydrazinylidene]-9-methyl-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] acetate has a molecular weight of 428.92 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(3-chlorophenyl)hydrazinylidene]-9-methyl-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] acetate is sourced from PubChem (CID 4572569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).