methyl 1-(3-chloroanilino)-2'-[(2R)-3-hydroxy-2-methylpropyl]-6'-phenylmethoxyspiro[cyclohexane-4,1'-indene]-1-carboxylate

C33H36ClNO4 — CID 164583086

IUPACmethyl 1-(3-chloroanilino)-2'-[(2R)-3-hydroxy-2-methylpropyl]-6'-phenylmethoxyspiro[cyclohexane-4,1'-indene]-1-carboxylate
SMILESCOC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)C(C[C@@H](C)CO)=Cc1ccc(OCc3ccccc3)cc12
InChIInChI=1S/C33H36ClNO4/c1-23(21-36)17-26-18-25-11-12-29(39-22-24-7-4-3-5-8-24)20-30(25)32(26)13-15-33(16-14-32,31(37)38-2)35-28-10-6-9-27(34)19-28/h3-12,18-20,23,35-36H,13-17,21-22H2,1-2H3/t23-,32?,33?/m1/s1
InChIKeyNPKXCJPLKNVZHT-XMONVXGNSA-N
MW546.11 g/mol
LogP7.17
Rot. Bonds9

About methyl 1-(3-chloroanilino)-2'-[(2R)-3-hydroxy-2-methylpropyl]-6'-phenylmethoxyspiro[cyclohexane-4,1'-indene]-1-carboxylate

methyl 1-(3-chloroanilino)-2'-[(2R)-3-hydroxy-2-methylpropyl]-6'-phenylmethoxyspiro[cyclohexane-4,1'-indene]-1-carboxylate (PubChem CID 164583086) has the molecular formula C33H36ClNO4 and a molecular weight of 546.11 g/mol. Its IUPAC name is methyl 1-(3-chloroanilino)-2'-[(2R)-3-hydroxy-2-methylpropyl]-6'-phenylmethoxyspiro[cyclohexane-4,1'-indene]-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-chloroanilino)-2'-[(2R)-3-hydroxy-2-methylpropyl]-6'-phenylmethoxyspiro[cyclohexane-4,1'-indene]-1-carboxylate
PubChem CID164583086
Molecular FormulaC33H36ClNO4
Molecular Weight546.11 g/mol
Exact Mass545.23
IUPAC Namemethyl 1-(3-chloroanilino)-2'-[(2R)-3-hydroxy-2-methylpropyl]-6'-phenylmethoxyspiro[cyclohexane-4,1'-indene]-1-carboxylate
SMILESCOC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)C(C[C@@H](C)CO)=Cc1ccc(OCc3ccccc3)cc12
InChIInChI=1S/C33H36ClNO4/c1-23(21-36)17-26-18-25-11-12-29(39-22-24-7-4-3-5-8-24)20-30(25)32(26)13-15-33(16-14-32,31(37)38-2)35-28-10-6-9-27(34)19-28/h3-12,18-20,23,35-36H,13-17,21-22H2,1-2H3/t23-,32?,33?/m1/s1
InChIKeyNPKXCJPLKNVZHT-XMONVXGNSA-N
XLogP7.17
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.11
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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'-[(2R)-3-hydroxy-2-methylpropyl]-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 175770100
methyl 1-(3-chloroanilino)-2'-(3-hydroxy-2-methylbutyl)spiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 164582217
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-[(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)-2',2'-difluoro-6'-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[cyclohexane-4,7'-cyclopenta[f][1,3]benzodioxole]-1-carboxylate
CID 175770183
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'-[2-fluoro-3-tri(propan-2-yl)silyloxypropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 175770097
methyl 1-(3-chloroanilino)-6'-(hydroxymethyl)-2'-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 175770114
methyl 1-(3-chloroanilino)-2'-(3-hydroxyphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 164582326

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-chloroanilino)-2'-[(2R)-3-hydroxy-2-methylpropyl]-6'-phenylmethoxyspiro[cyclohexane-4,1'-indene]-1-carboxylate?
The IUPAC name of methyl 1-(3-chloroanilino)-2'-[(2R)-3-hydroxy-2-methylpropyl]-6'-phenylmethoxyspiro[cyclohexane-4,1'-indene]-1-carboxylate (CID 164583086) is methyl 1-(3-chloroanilino)-2'-[(2R)-3-hydroxy-2-methylpropyl]-6'-phenylmethoxyspiro[cyclohexane-4,1'-indene]-1-carboxylate.
What is the SMILES notation for methyl 1-(3-chloroanilino)-2'-[(2R)-3-hydroxy-2-methylpropyl]-6'-phenylmethoxyspiro[cyclohexane-4,1'-indene]-1-carboxylate?
The canonical SMILES for methyl 1-(3-chloroanilino)-2'-[(2R)-3-hydroxy-2-methylpropyl]-6'-phenylmethoxyspiro[cyclohexane-4,1'-indene]-1-carboxylate is COC(=O)C1(Nc2cccc(Cl)c2)CCC2(CC1)C(C[C@@H](C)CO)=Cc1ccc(OCc3ccccc3)cc12.
What is the InChIKey of methyl 1-(3-chloroanilino)-2'-[(2R)-3-hydroxy-2-methylpropyl]-6'-phenylmethoxyspiro[cyclohexane-4,1'-indene]-1-carboxylate?
The InChIKey is NPKXCJPLKNVZHT-XMONVXGNSA-N. The full InChI is InChI=1S/C33H36ClNO4/c1-23(21-36)17-26-18-25-11-12-29(39-22-24-7-4-3-5-8-24)20-30(25)32(26)13-15-33(16-14-32,31(37)38-2)35-28-10-6-9-27(34)19-28/h3-12,18-20,23,35-36H,13-17,21-22H2,1-2H3/t23-,32?,33?/m1/s1.
What are the key properties of methyl 1-(3-chloroanilino)-2'-[(2R)-3-hydroxy-2-methylpropyl]-6'-phenylmethoxyspiro[cyclohexane-4,1'-indene]-1-carboxylate?
methyl 1-(3-chloroanilino)-2'-[(2R)-3-hydroxy-2-methylpropyl]-6'-phenylmethoxyspiro[cyclohexane-4,1'-indene]-1-carboxylate has a molecular weight of 546.11 g/mol, XLogP of 7.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-chloroanilino)-2'-[(2R)-3-hydroxy-2-methylpropyl]-6'-phenylmethoxyspiro[cyclohexane-4,1'-indene]-1-carboxylate is sourced from PubChem (CID 164583086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).