methyl 1'-(3-chloroanilino)-7-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[2,3-dihydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylate

C36H40ClNO6 — CID 164582731

About methyl 1'-(3-chloroanilino)-7-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[2,3-dihydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylate

methyl 1'-(3-chloroanilino)-7-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[2,3-dihydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylate (PubChem CID 164582731) has the molecular formula C36H40ClNO6 and a molecular weight of 618.17 g/mol. Its IUPAC name is methyl 1'-(3-chloroanilino)-7-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[2,3-dihydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylate.

Molecular Properties

• Compound Name: methyl 1'-(3-chloroanilino)-7-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[2,3-dihydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylate
• PubChem CID: 164582731
• Molecular Formula: C36H40ClNO6
• Molecular Weight: 618.17 g/mol
• Exact Mass: 617.25
• IUPAC Name: methyl 1'-(3-chloroanilino)-7-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[2,3-dihydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylate
• SMILES: COC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)C(C[C@@H](C)COCc1ccc(OC)cc1)=Cc1cc3c(cc12)OCCO3
• InChI: InChI=1S/C36H40ClNO6/c1-24(22-42-23-25-7-9-30(40-2)10-8-25)17-27-18-26-19-32-33(44-16-15-43-32)21-31(26)35(27)11-13-36(14-12-35,34(39)41-3)38-29-6-4-5-28(37)20-29/h4-10,18-21,24,38H,11-17,22-23H2,1-3H3/t24-,35?,36?/m1/s1
• InChIKey: GLDHWEYSVYQNHT-LCCCAPOTSA-N
• XLogP: 7.60
• TPSA: 75.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.17
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 1'-(3-chloroanilino)-7-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[2,3-dihydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylate?

The IUPAC name of methyl 1'-(3-chloroanilino)-7-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[2,3-dihydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylate (CID 164582731) is methyl 1'-(3-chloroanilino)-7-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[2,3-dihydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylate.

What is the SMILES notation for methyl 1'-(3-chloroanilino)-7-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[2,3-dihydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylate?

The canonical SMILES for methyl 1'-(3-chloroanilino)-7-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[2,3-dihydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylate is COC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)C(C[C@@H](C)COCc1ccc(OC)cc1)=Cc1cc3c(cc12)OCCO3.

What is the InChIKey of methyl 1'-(3-chloroanilino)-7-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[2,3-dihydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylate?

The InChIKey is GLDHWEYSVYQNHT-LCCCAPOTSA-N. The full InChI is InChI=1S/C36H40ClNO6/c1-24(22-42-23-25-7-9-30(40-2)10-8-25)17-27-18-26-19-32-33(44-16-15-43-32)21-31(26)35(27)11-13-36(14-12-35,34(39)41-3)38-29-6-4-5-28(37)20-29/h4-10,18-21,24,38H,11-17,22-23H2,1-3H3/t24-,35?,36?/m1/s1.

What are the key properties of methyl 1'-(3-chloroanilino)-7-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[2,3-dihydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylate?

methyl 1'-(3-chloroanilino)-7-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[2,3-dihydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylate has a molecular weight of 618.17 g/mol, XLogP of 7.60, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1'-(3-chloroanilino)-7-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[2,3-dihydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylate is sourced from PubChem (CID 164582731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).