methyl 1'-(3-chloroanilino)-2-[3-(4-fluorophenoxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate

C31H33ClFNO3 — CID 164583521

About methyl 1'-(3-chloroanilino)-2-[3-(4-fluorophenoxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate

methyl 1'-(3-chloroanilino)-2-[3-(4-fluorophenoxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate (PubChem CID 164583521) has the molecular formula C31H33ClFNO3 and a molecular weight of 522.06 g/mol. Its IUPAC name is methyl 1'-(3-chloroanilino)-2-[3-(4-fluorophenoxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate.

Molecular Properties

• Compound Name: methyl 1'-(3-chloroanilino)-2-[3-(4-fluorophenoxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate
• PubChem CID: 164583521
• Molecular Formula: C31H33ClFNO3
• Molecular Weight: 522.06 g/mol
• Exact Mass: 521.21
• IUPAC Name: methyl 1'-(3-chloroanilino)-2-[3-(4-fluorophenoxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate
• SMILES: COC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)c1ccccc1CC2CCCOc1ccc(F)cc1
• InChI: InChI=1S/C31H33ClFNO3/c1-36-29(35)31(34-26-9-4-8-24(32)21-26)17-15-30(16-18-31)23(20-22-6-2-3-10-28(22)30)7-5-19-37-27-13-11-25(33)12-14-27/h2-4,6,8-14,21,23,34H,5,7,15-20H2,1H3
• InChIKey: IZMWWTLHQLHLFZ-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.06
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1'-(3-chloroanilino)-2-[3-(4-fluorophenoxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate?

The IUPAC name of methyl 1'-(3-chloroanilino)-2-[3-(4-fluorophenoxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate (CID 164583521) is methyl 1'-(3-chloroanilino)-2-[3-(4-fluorophenoxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate.

What is the SMILES notation for methyl 1'-(3-chloroanilino)-2-[3-(4-fluorophenoxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate?

The canonical SMILES for methyl 1'-(3-chloroanilino)-2-[3-(4-fluorophenoxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate is COC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)c1ccccc1CC2CCCOc1ccc(F)cc1.

What is the InChIKey of methyl 1'-(3-chloroanilino)-2-[3-(4-fluorophenoxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate?

The InChIKey is IZMWWTLHQLHLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClFNO3/c1-36-29(35)31(34-26-9-4-8-24(32)21-26)17-15-30(16-18-31)23(20-22-6-2-3-10-28(22)30)7-5-19-37-27-13-11-25(33)12-14-27/h2-4,6,8-14,21,23,34H,5,7,15-20H2,1H3.

What are the key properties of methyl 1'-(3-chloroanilino)-2-[3-(4-fluorophenoxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate?

methyl 1'-(3-chloroanilino)-2-[3-(4-fluorophenoxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate has a molecular weight of 522.06 g/mol, XLogP of 7.35, 8 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-[3-(4-fluorophenoxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate is sourced from PubChem (CID 164583521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).