[2-[(3R,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

C29H30Cl2N2O5 — CID 129449290

About [2-[(3R,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

[2-[(3R,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 129449290) has the molecular formula C29H30Cl2N2O5 and a molecular weight of 557.47 g/mol. Its IUPAC name is [2-[(3R,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: [2-[(3R,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
• PubChem CID: 129449290
• Molecular Formula: C29H30Cl2N2O5
• Molecular Weight: 557.47 g/mol
• Exact Mass: 556.15
• IUPAC Name: [2-[(3R,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
• SMILES: COc1ccc(/C=C2/CCC[C@@H]3C2=NN(C(=O)COC(=O)[C@]2(C)CC2(Cl)Cl)[C@H]3c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C29H30Cl2N2O5/c1-28(17-29(28,30)31)27(35)38-16-24(34)33-26(19-9-13-22(37-3)14-10-19)23-6-4-5-20(25(23)32-33)15-18-7-11-21(36-2)12-8-18/h7-15,23,26H,4-6,16-17H2,1-3H3/b20-15-/t23-,26+,28+/m1/s1
• InChIKey: DTCBCVOSVOWRIO-NGYVJMKGSA-N
• XLogP: 5.95
• TPSA: 77.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.47
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(3R,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?

The IUPAC name of [2-[(3R,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 129449290) is [2-[(3R,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.

What is the SMILES notation for [2-[(3R,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?

The canonical SMILES for [2-[(3R,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is COc1ccc(/C=C2/CCC[C@@H]3C2=NN(C(=O)COC(=O)[C@]2(C)CC2(Cl)Cl)[C@H]3c2ccc(OC)cc2)cc1.

What is the InChIKey of [2-[(3R,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?

The InChIKey is DTCBCVOSVOWRIO-NGYVJMKGSA-N. The full InChI is InChI=1S/C29H30Cl2N2O5/c1-28(17-29(28,30)31)27(35)38-16-24(34)33-26(19-9-13-22(37-3)14-10-19)23-6-4-5-20(25(23)32-33)15-18-7-11-21(36-2)12-8-18/h7-15,23,26H,4-6,16-17H2,1-3H3/b20-15-/t23-,26+,28+/m1/s1.

What are the key properties of [2-[(3R,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?

[2-[(3R,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 557.47 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3R,3aS,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 129449290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).