methyl 1-(3-chloroanilino)-4',5'-difluoro-2'-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate

C34H36ClF2NO4 — CID 164582532

About methyl 1-(3-chloroanilino)-4',5'-difluoro-2'-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate

methyl 1-(3-chloroanilino)-4',5'-difluoro-2'-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate (PubChem CID 164582532) has the molecular formula C34H36ClF2NO4 and a molecular weight of 596.11 g/mol. Its IUPAC name is methyl 1-(3-chloroanilino)-4',5'-difluoro-2'-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1-(3-chloroanilino)-4',5'-difluoro-2'-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate
• PubChem CID: 164582532
• Molecular Formula: C34H36ClF2NO4
• Molecular Weight: 596.11 g/mol
• Exact Mass: 595.23
• IUPAC Name: methyl 1-(3-chloroanilino)-4',5'-difluoro-2'-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate
• SMILES: COC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)C(C[C@@H](C)COCc1ccc(OC)cc1)=Cc1c2ccc(F)c1F
• InChI: InChI=1S/C34H36ClF2NO4/c1-22(20-42-21-23-7-9-27(40-2)10-8-23)17-24-18-28-29(11-12-30(36)31(28)37)33(24)13-15-34(16-14-33,32(39)41-3)38-26-6-4-5-25(35)19-26/h4-12,18-19,22,38H,13-17,20-21H2,1-3H3/t22-,33?,34?/m1/s1
• InChIKey: BHXAGFWIPRPODW-AMTCMGOASA-N
• XLogP: 8.10
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.11
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-chloroanilino)-4',5'-difluoro-2'-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate?

The IUPAC name of methyl 1-(3-chloroanilino)-4',5'-difluoro-2'-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate (CID 164582532) is methyl 1-(3-chloroanilino)-4',5'-difluoro-2'-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate.

What is the SMILES notation for methyl 1-(3-chloroanilino)-4',5'-difluoro-2'-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate?

The canonical SMILES for methyl 1-(3-chloroanilino)-4',5'-difluoro-2'-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate is COC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)C(C[C@@H](C)COCc1ccc(OC)cc1)=Cc1c2ccc(F)c1F.

What is the InChIKey of methyl 1-(3-chloroanilino)-4',5'-difluoro-2'-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate?

The InChIKey is BHXAGFWIPRPODW-AMTCMGOASA-N. The full InChI is InChI=1S/C34H36ClF2NO4/c1-22(20-42-21-23-7-9-27(40-2)10-8-23)17-24-18-28-29(11-12-30(36)31(28)37)33(24)13-15-34(16-14-33,32(39)41-3)38-26-6-4-5-25(35)19-26/h4-12,18-19,22,38H,13-17,20-21H2,1-3H3/t22-,33?,34?/m1/s1.

What are the key properties of methyl 1-(3-chloroanilino)-4',5'-difluoro-2'-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate?

methyl 1-(3-chloroanilino)-4',5'-difluoro-2'-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate has a molecular weight of 596.11 g/mol, XLogP of 8.10, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-(3-chloroanilino)-4',5'-difluoro-2'-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate is sourced from PubChem (CID 164582532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).