1-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(furan-2-yl)prop-2-en-1-one

C28H24Cl2N2O2 — CID 4063340

About 1-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(furan-2-yl)prop-2-en-1-one

1-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(furan-2-yl)prop-2-en-1-one (PubChem CID 4063340) has the molecular formula C28H24Cl2N2O2 and a molecular weight of 491.42 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(furan-2-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(furan-2-yl)prop-2-en-1-one
• PubChem CID: 4063340
• Molecular Formula: C28H24Cl2N2O2
• Molecular Weight: 491.42 g/mol
• Exact Mass: 490.12
• IUPAC Name: 1-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(furan-2-yl)prop-2-en-1-one
• SMILES: CC1CC(=Cc2ccc(Cl)cc2)C2=NN(C(=O)C=Cc3ccco3)C(c3ccc(Cl)cc3)C2C1
• InChI: InChI=1S/C28H24Cl2N2O2/c1-18-15-21(17-19-4-8-22(29)9-5-19)27-25(16-18)28(20-6-10-23(30)11-7-20)32(31-27)26(33)13-12-24-3-2-14-34-24/h2-14,17-18,25,28H,15-16H2,1H3
• InChIKey: MYVVCVIUXNOTSY-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 45.81 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.42
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(furan-2-yl)prop-2-en-1-one?

The IUPAC name of 1-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(furan-2-yl)prop-2-en-1-one (CID 4063340) is 1-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(furan-2-yl)prop-2-en-1-one.

What is the SMILES notation for 1-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(furan-2-yl)prop-2-en-1-one?

The canonical SMILES for 1-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(furan-2-yl)prop-2-en-1-one is CC1CC(=Cc2ccc(Cl)cc2)C2=NN(C(=O)C=Cc3ccco3)C(c3ccc(Cl)cc3)C2C1.

What is the InChIKey of 1-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(furan-2-yl)prop-2-en-1-one?

The InChIKey is MYVVCVIUXNOTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2N2O2/c1-18-15-21(17-19-4-8-22(29)9-5-19)27-25(16-18)28(20-6-10-23(30)11-7-20)32(31-27)26(33)13-12-24-3-2-14-34-24/h2-14,17-18,25,28H,15-16H2,1H3.

What are the key properties of 1-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(furan-2-yl)prop-2-en-1-one?

1-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(furan-2-yl)prop-2-en-1-one has a molecular weight of 491.42 g/mol, XLogP of 7.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(furan-2-yl)prop-2-en-1-one is sourced from PubChem (CID 4063340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).