methyl 1-(3-chloroanilino)-6'-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[cyclohexane-4,7'-cyclopenta[f][1,3]benzodioxole]-1-carboxylate

C35H38ClNO6 — CID 164582967

About methyl 1-(3-chloroanilino)-6'-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[cyclohexane-4,7'-cyclopenta[f][1,3]benzodioxole]-1-carboxylate

methyl 1-(3-chloroanilino)-6'-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[cyclohexane-4,7'-cyclopenta[f][1,3]benzodioxole]-1-carboxylate (PubChem CID 164582967) has the molecular formula C35H38ClNO6 and a molecular weight of 604.14 g/mol. Its IUPAC name is methyl 1-(3-chloroanilino)-6'-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[cyclohexane-4,7'-cyclopenta[f][1,3]benzodioxole]-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1-(3-chloroanilino)-6'-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[cyclohexane-4,7'-cyclopenta[f][1,3]benzodioxole]-1-carboxylate
• PubChem CID: 164582967
• Molecular Formula: C35H38ClNO6
• Molecular Weight: 604.14 g/mol
• Exact Mass: 603.24
• IUPAC Name: methyl 1-(3-chloroanilino)-6'-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[cyclohexane-4,7'-cyclopenta[f][1,3]benzodioxole]-1-carboxylate
• SMILES: COC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)C(C[C@@H](C)COCc1ccc(OC)cc1)=Cc1cc3c(cc12)OCO3
• InChI: InChI=1S/C35H38ClNO6/c1-23(20-41-21-24-7-9-29(39-2)10-8-24)15-26-16-25-17-31-32(43-22-42-31)19-30(25)34(26)11-13-35(14-12-34,33(38)40-3)37-28-6-4-5-27(36)18-28/h4-10,16-19,23,37H,11-15,20-22H2,1-3H3/t23-,34?,35?/m1/s1
• InChIKey: FWKXHNFKWHWJTG-FLWGBUQOSA-N
• XLogP: 7.55
• TPSA: 75.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.14
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 1-(3-chloroanilino)-6'-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[cyclohexane-4,7'-cyclopenta[f][1,3]benzodioxole]-1-carboxylate (CID 164582967) is methyl 1-(3-chloroanilino)-6'-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[cyclohexane-4,7'-cyclopenta[f][1,3]benzodioxole]-1-carboxylate.

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

The canonical SMILES for methyl 1-(3-chloroanilino)-6'-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[cyclohexane-4,7'-cyclopenta[f][1,3]benzodioxole]-1-carboxylate is COC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)C(C[C@@H](C)COCc1ccc(OC)cc1)=Cc1cc3c(cc12)OCO3.

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

The InChIKey is FWKXHNFKWHWJTG-FLWGBUQOSA-N. The full InChI is InChI=1S/C35H38ClNO6/c1-23(20-41-21-24-7-9-29(39-2)10-8-24)15-26-16-25-17-31-32(43-22-42-31)19-30(25)34(26)11-13-35(14-12-34,33(38)40-3)37-28-6-4-5-27(36)18-28/h4-10,16-19,23,37H,11-15,20-22H2,1-3H3/t23-,34?,35?/m1/s1.

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

methyl 1-(3-chloroanilino)-6'-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[cyclohexane-4,7'-cyclopenta[f][1,3]benzodioxole]-1-carboxylate has a molecular weight of 604.14 g/mol, XLogP of 7.55, 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)-6'-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[cyclohexane-4,7'-cyclopenta[f][1,3]benzodioxole]-1-carboxylate is sourced from PubChem (CID 164582967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).