methyl 1-(3-chloroanilino)-2'-[2-fluoro-3-tri(propan-2-yl)silyloxypropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate

C34H47ClFNO3Si — CID 175770097

About methyl 1-(3-chloroanilino)-2'-[2-fluoro-3-tri(propan-2-yl)silyloxypropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate

methyl 1-(3-chloroanilino)-2'-[2-fluoro-3-tri(propan-2-yl)silyloxypropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate (PubChem CID 175770097) has the molecular formula C34H47ClFNO3Si and a molecular weight of 600.29 g/mol. Its IUPAC name is methyl 1-(3-chloroanilino)-2'-[2-fluoro-3-tri(propan-2-yl)silyloxypropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1-(3-chloroanilino)-2'-[2-fluoro-3-tri(propan-2-yl)silyloxypropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate
• PubChem CID: 175770097
• Molecular Formula: C34H47ClFNO3Si
• Molecular Weight: 600.29 g/mol
• Exact Mass: 599.30
• IUPAC Name: methyl 1-(3-chloroanilino)-2'-[2-fluoro-3-tri(propan-2-yl)silyloxypropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate
• SMILES: COC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)C(CC(F)CO[Si](C(C)C)(C(C)C)C(C)C)=Cc1ccccc12
• InChI: InChI=1S/C34H47ClFNO3Si/c1-23(2)41(24(3)4,25(5)6)40-22-29(36)20-27-19-26-11-8-9-14-31(26)33(27)15-17-34(18-16-33,32(38)39-7)37-30-13-10-12-28(35)21-30/h8-14,19,21,23-25,29,37H,15-18,20,22H2,1-7H3
• InChIKey: ATQMYQHWWTVTAZ-UHFFFAOYSA-N
• XLogP: 9.49
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.29
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-chloroanilino)-2'-[2-fluoro-3-tri(propan-2-yl)silyloxypropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate?

The IUPAC name of methyl 1-(3-chloroanilino)-2'-[2-fluoro-3-tri(propan-2-yl)silyloxypropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate (CID 175770097) is methyl 1-(3-chloroanilino)-2'-[2-fluoro-3-tri(propan-2-yl)silyloxypropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate.

What is the SMILES notation for methyl 1-(3-chloroanilino)-2'-[2-fluoro-3-tri(propan-2-yl)silyloxypropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate?

The canonical SMILES for methyl 1-(3-chloroanilino)-2'-[2-fluoro-3-tri(propan-2-yl)silyloxypropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate is COC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)C(CC(F)CO[Si](C(C)C)(C(C)C)C(C)C)=Cc1ccccc12.

What is the InChIKey of methyl 1-(3-chloroanilino)-2'-[2-fluoro-3-tri(propan-2-yl)silyloxypropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate?

The InChIKey is ATQMYQHWWTVTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47ClFNO3Si/c1-23(2)41(24(3)4,25(5)6)40-22-29(36)20-27-19-26-11-8-9-14-31(26)33(27)15-17-34(18-16-33,32(38)39-7)37-30-13-10-12-28(35)21-30/h8-14,19,21,23-25,29,37H,15-18,20,22H2,1-7H3.

What are the key properties of methyl 1-(3-chloroanilino)-2'-[2-fluoro-3-tri(propan-2-yl)silyloxypropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate?

methyl 1-(3-chloroanilino)-2'-[2-fluoro-3-tri(propan-2-yl)silyloxypropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate has a molecular weight of 600.29 g/mol, XLogP of 9.49, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-(3-chloroanilino)-2'-[2-fluoro-3-tri(propan-2-yl)silyloxypropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate is sourced from PubChem (CID 175770097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).