O-[2-[4-[(2S)-2-(4-tert-butylphenyl)-3-(4-cyclohexyl-N-methoxyanilino)-2-methyl-3-oxopropyl]phenoxy]ethyl] ethanethioate

C37H47NO4S — CID 87418167

IUPACO-[2-[4-[(2S)-2-(4-tert-butylphenyl)-3-(4-cyclohexyl-N-methoxyanilino)-2-methyl-3-oxopropyl]phenoxy]ethyl] ethanethioate
SMILESCON(C(=O)[C@@](C)(Cc1ccc(OCCOC(C)=S)cc1)c1ccc(C(C)(C)C)cc1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C37H47NO4S/c1-27(43)41-24-25-42-34-22-12-28(13-23-34)26-37(5,32-18-16-31(17-19-32)36(2,3)4)35(39)38(40-6)33-20-14-30(15-21-33)29-10-8-7-9-11-29/h12-23,29H,7-11,24-26H2,1-6H3/t37-/m0/s1
InChIKeyLMIMWUJPLWUZQQ-QNGWXLTQSA-N
MW601.85 g/mol
LogP8.87
Rot. Bonds11

About O-[2-[4-[(2S)-2-(4-tert-butylphenyl)-3-(4-cyclohexyl-N-methoxyanilino)-2-methyl-3-oxopropyl]phenoxy]ethyl] ethanethioate

O-[2-[4-[(2S)-2-(4-tert-butylphenyl)-3-(4-cyclohexyl-N-methoxyanilino)-2-methyl-3-oxopropyl]phenoxy]ethyl] ethanethioate (PubChem CID 87418167) has the molecular formula C37H47NO4S and a molecular weight of 601.85 g/mol. Its IUPAC name is O-[2-[4-[(2S)-2-(4-tert-butylphenyl)-3-(4-cyclohexyl-N-methoxyanilino)-2-methyl-3-oxopropyl]phenoxy]ethyl] ethanethioate.

Molecular Properties

Compound NameO-[2-[4-[(2S)-2-(4-tert-butylphenyl)-3-(4-cyclohexyl-N-methoxyanilino)-2-methyl-3-oxopropyl]phenoxy]ethyl] ethanethioate
PubChem CID87418167
Molecular FormulaC37H47NO4S
Molecular Weight601.85 g/mol
Exact Mass601.32
IUPAC NameO-[2-[4-[(2S)-2-(4-tert-butylphenyl)-3-(4-cyclohexyl-N-methoxyanilino)-2-methyl-3-oxopropyl]phenoxy]ethyl] ethanethioate
SMILESCON(C(=O)[C@@](C)(Cc1ccc(OCCOC(C)=S)cc1)c1ccc(C(C)(C)C)cc1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C37H47NO4S/c1-27(43)41-24-25-42-34-22-12-28(13-23-34)26-37(5,32-18-16-31(17-19-32)36(2,3)4)35(39)38(40-6)33-20-14-30(15-21-33)29-10-8-7-9-11-29/h12-23,29H,7-11,24-26H2,1-6H3/t37-/m0/s1
InChIKeyLMIMWUJPLWUZQQ-QNGWXLTQSA-N
XLogP8.87
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.85
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-[1-(4-cyclohexylphenyl)-1-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]phenyl]ethyl]phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 145446970
3-(4-tert-butylphenoxy)-1-cyclohexylpropan-1-one
CID 39390816
4-[2-(4-cyclohexylphenoxy)ethoxy]benzoic acid
CID 22682606
O-[2-[4-[(2S)-2-(4-tert-butylphenyl)-3-[4-(cyclohexylmethoxy)anilino]-3-oxopropyl]phenoxy]ethyl] ethanethioate
CID 87418528
1-cyclohexyl-4-(2-phenoxyethoxy)benzene
CID 14047825
2-(4-cyclohexylphenoxy)ethanamine
CID 542015
3-(4-cyclohexylphenyl)-3-methylbutan-2-one
CID 82294466
2-(4-cyclohexylphenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 21084282
methyl 4-[(4-cyclohexylphenoxy)methyl]benzoate
CID 925837
4-tert-butyl-N-[3-[[2-(4-cyclohexylphenoxy)acetyl]amino]phenyl]benzamide
CID 4034041
4-[2-(4-cyclohexylphenyl)-2-methylpropyl]phenol
CID 174733331
N-[2-(4-tert-butylphenoxy)ethyl]cyclopentanecarboxamide
CID 94868061

Frequently Asked Questions

What is the IUPAC name of O-[2-[4-[(2S)-2-(4-tert-butylphenyl)-3-(4-cyclohexyl-N-methoxyanilino)-2-methyl-3-oxopropyl]phenoxy]ethyl] ethanethioate?
The IUPAC name of O-[2-[4-[(2S)-2-(4-tert-butylphenyl)-3-(4-cyclohexyl-N-methoxyanilino)-2-methyl-3-oxopropyl]phenoxy]ethyl] ethanethioate (CID 87418167) is O-[2-[4-[(2S)-2-(4-tert-butylphenyl)-3-(4-cyclohexyl-N-methoxyanilino)-2-methyl-3-oxopropyl]phenoxy]ethyl] ethanethioate.
What is the SMILES notation for O-[2-[4-[(2S)-2-(4-tert-butylphenyl)-3-(4-cyclohexyl-N-methoxyanilino)-2-methyl-3-oxopropyl]phenoxy]ethyl] ethanethioate?
The canonical SMILES for O-[2-[4-[(2S)-2-(4-tert-butylphenyl)-3-(4-cyclohexyl-N-methoxyanilino)-2-methyl-3-oxopropyl]phenoxy]ethyl] ethanethioate is CON(C(=O)[C@@](C)(Cc1ccc(OCCOC(C)=S)cc1)c1ccc(C(C)(C)C)cc1)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of O-[2-[4-[(2S)-2-(4-tert-butylphenyl)-3-(4-cyclohexyl-N-methoxyanilino)-2-methyl-3-oxopropyl]phenoxy]ethyl] ethanethioate?
The InChIKey is LMIMWUJPLWUZQQ-QNGWXLTQSA-N. The full InChI is InChI=1S/C37H47NO4S/c1-27(43)41-24-25-42-34-22-12-28(13-23-34)26-37(5,32-18-16-31(17-19-32)36(2,3)4)35(39)38(40-6)33-20-14-30(15-21-33)29-10-8-7-9-11-29/h12-23,29H,7-11,24-26H2,1-6H3/t37-/m0/s1.
What are the key properties of O-[2-[4-[(2S)-2-(4-tert-butylphenyl)-3-(4-cyclohexyl-N-methoxyanilino)-2-methyl-3-oxopropyl]phenoxy]ethyl] ethanethioate?
O-[2-[4-[(2S)-2-(4-tert-butylphenyl)-3-(4-cyclohexyl-N-methoxyanilino)-2-methyl-3-oxopropyl]phenoxy]ethyl] ethanethioate has a molecular weight of 601.85 g/mol, XLogP of 8.87, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-[4-[(2S)-2-(4-tert-butylphenyl)-3-(4-cyclohexyl-N-methoxyanilino)-2-methyl-3-oxopropyl]phenoxy]ethyl] ethanethioate is sourced from PubChem (CID 87418167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).