1-(3-chloroanilino)-2'-(3-phenoxypropyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid

C30H30ClNO3 — CID 164581898

About 1-(3-chloroanilino)-2'-(3-phenoxypropyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid

1-(3-chloroanilino)-2'-(3-phenoxypropyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid (PubChem CID 164581898) has the molecular formula C30H30ClNO3 and a molecular weight of 488.03 g/mol. Its IUPAC name is 1-(3-chloroanilino)-2'-(3-phenoxypropyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-(3-chloroanilino)-2'-(3-phenoxypropyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
• PubChem CID: 164581898
• Molecular Formula: C30H30ClNO3
• Molecular Weight: 488.03 g/mol
• Exact Mass: 487.19
• IUPAC Name: 1-(3-chloroanilino)-2'-(3-phenoxypropyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
• SMILES: O=C(O)C1(Nc2cccc(Cl)c2)CCC2(CC1)C(CCCOc1ccccc1)=Cc1ccccc12
• InChI: InChI=1S/C30H30ClNO3/c31-24-10-6-11-25(21-24)32-30(28(33)34)17-15-29(16-18-30)23(20-22-8-4-5-14-27(22)29)9-7-19-35-26-12-2-1-3-13-26/h1-6,8,10-14,20-21,32H,7,9,15-19H2,(H,33,34)
• InChIKey: JGMSFOWXKDEGLU-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.03
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroanilino)-2'-(3-phenoxypropyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid?

The IUPAC name of 1-(3-chloroanilino)-2'-(3-phenoxypropyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid (CID 164581898) is 1-(3-chloroanilino)-2'-(3-phenoxypropyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid.

What is the SMILES notation for 1-(3-chloroanilino)-2'-(3-phenoxypropyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid?

The canonical SMILES for 1-(3-chloroanilino)-2'-(3-phenoxypropyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid is O=C(O)C1(Nc2cccc(Cl)c2)CCC2(CC1)C(CCCOc1ccccc1)=Cc1ccccc12.

What is the InChIKey of 1-(3-chloroanilino)-2'-(3-phenoxypropyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid?

The InChIKey is JGMSFOWXKDEGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClNO3/c31-24-10-6-11-25(21-24)32-30(28(33)34)17-15-29(16-18-30)23(20-22-8-4-5-14-27(22)29)9-7-19-35-26-12-2-1-3-13-26/h1-6,8,10-14,20-21,32H,7,9,15-19H2,(H,33,34).

What are the key properties of 1-(3-chloroanilino)-2'-(3-phenoxypropyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid?

1-(3-chloroanilino)-2'-(3-phenoxypropyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid has a molecular weight of 488.03 g/mol, XLogP of 7.34, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloroanilino)-2'-(3-phenoxypropyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid is sourced from PubChem (CID 164581898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).