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

C35H36ClF2NO6 — CID 175770183

IUPACmethyl 1-(3-chloroanilino)-2',2'-difluoro-6'-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[cyclohexane-4,7'-cyclopenta[f][1,3]benzodioxole]-1-carboxylate
SMILESCOC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)C(C[C@@H](C)COCc1ccc(OC)cc1)=Cc1cc3c(cc12)OC(F)(F)O3
InChIInChI=1S/C35H36ClF2NO6/c1-22(20-43-21-23-7-9-28(41-2)10-8-23)15-25-16-24-17-30-31(45-35(37,38)44-30)19-29(24)33(25)11-13-34(14-12-33,32(40)42-3)39-27-6-4-5-26(36)18-27/h4-10,16-19,22,39H,11-15,20-21H2,1-3H3/t22-,33?,34?/m1/s1
InChIKeyVZRURVIQFLRONZ-AMTCMGOASA-N
MW640.12 g/mol
LogP8.15
Rot. Bonds10

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

methyl 1-(3-chloroanilino)-2',2'-difluoro-6'-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[cyclohexane-4,7'-cyclopenta[f][1,3]benzodioxole]-1-carboxylate (PubChem CID 175770183) has the molecular formula C35H36ClF2NO6 and a molecular weight of 640.12 g/mol. Its IUPAC name is methyl 1-(3-chloroanilino)-2',2'-difluoro-6'-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[cyclohexane-4,7'-cyclopenta[f][1,3]benzodioxole]-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-chloroanilino)-2',2'-difluoro-6'-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[cyclohexane-4,7'-cyclopenta[f][1,3]benzodioxole]-1-carboxylate
PubChem CID175770183
Molecular FormulaC35H36ClF2NO6
Molecular Weight640.12 g/mol
Exact Mass639.22
IUPAC Namemethyl 1-(3-chloroanilino)-2',2'-difluoro-6'-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[cyclohexane-4,7'-cyclopenta[f][1,3]benzodioxole]-1-carboxylate
SMILESCOC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)C(C[C@@H](C)COCc1ccc(OC)cc1)=Cc1cc3c(cc12)OC(F)(F)O3
InChIInChI=1S/C35H36ClF2NO6/c1-22(20-43-21-23-7-9-28(41-2)10-8-23)15-25-16-24-17-30-31(45-35(37,38)44-30)19-29(24)33(25)11-13-34(14-12-33,32(40)42-3)39-27-6-4-5-26(36)18-27/h4-10,16-19,22,39H,11-15,20-21H2,1-3H3/t22-,33?,34?/m1/s1
InChIKeyVZRURVIQFLRONZ-AMTCMGOASA-N
XLogP8.15
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.12
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

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
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
methyl 1-(3-chloroanilino)-5',6'-difluoro-2'-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 175770157
methyl 1-(3-chloroanilino)-7'-fluoro-2'-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 164583285
methyl 1-(3-chloroanilino)-4',5'-difluoro-2'-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 164582532
methyl 1-(3-chloroanilino)-2'-[(2R)-3-hydroxy-2-methylpropyl]-6'-phenylmethoxyspiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 164583086
methyl 1'-(3-chloroanilino)-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[5,6-dihydrocyclopenta[f][1,3]benzodioxole-7,4'-cyclohexane]-1'-carboxylate
CID 164583246
methyl 1-(3-chloroanilino)-2'-[(2R)-3-hydroxy-2-methylpropyl]-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 175770100
methyl 1'-(3-chloroanilino)-5-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[10,15-dioxatricyclo[7.6.0.03,7]pentadeca-1(9),2,7-triene-4,4'-cyclohexane]-1'-carboxylate
CID 175770178
methyl 1-(3-chloroanilino)-2'-(3-hydroxy-2-methylbutyl)spiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 164582217
methyl 1-(3-chloroanilino)-6'-formyl-2'-[(2R)-3-hydroxy-2-methylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 175770061
methyl 1-(3-chloroanilino)-2'-[2-fluoro-3-tri(propan-2-yl)silyloxypropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 175770097

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-chloroanilino)-2',2'-difluoro-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)-2',2'-difluoro-6'-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[cyclohexane-4,7'-cyclopenta[f][1,3]benzodioxole]-1-carboxylate (CID 175770183) is methyl 1-(3-chloroanilino)-2',2'-difluoro-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)-2',2'-difluoro-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)-2',2'-difluoro-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)OC(F)(F)O3.
What is the InChIKey of methyl 1-(3-chloroanilino)-2',2'-difluoro-6'-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[cyclohexane-4,7'-cyclopenta[f][1,3]benzodioxole]-1-carboxylate?
The InChIKey is VZRURVIQFLRONZ-AMTCMGOASA-N. The full InChI is InChI=1S/C35H36ClF2NO6/c1-22(20-43-21-23-7-9-28(41-2)10-8-23)15-25-16-24-17-30-31(45-35(37,38)44-30)19-29(24)33(25)11-13-34(14-12-33,32(40)42-3)39-27-6-4-5-26(36)18-27/h4-10,16-19,22,39H,11-15,20-21H2,1-3H3/t22-,33?,34?/m1/s1.
What are the key properties of methyl 1-(3-chloroanilino)-2',2'-difluoro-6'-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[cyclohexane-4,7'-cyclopenta[f][1,3]benzodioxole]-1-carboxylate?
methyl 1-(3-chloroanilino)-2',2'-difluoro-6'-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[cyclohexane-4,7'-cyclopenta[f][1,3]benzodioxole]-1-carboxylate has a molecular weight of 640.12 g/mol, XLogP of 8.15, 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)-2',2'-difluoro-6'-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[cyclohexane-4,7'-cyclopenta[f][1,3]benzodioxole]-1-carboxylate is sourced from PubChem (CID 175770183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).