O-[2-[4-[(2S)-2-(4-tert-butylphenyl)-3-[4-(cyclohexylmethoxy)anilino]-3-oxopropyl]phenoxy]ethyl] ethanethioate

C36H45NO4S — CID 87418528

IUPACO-[2-[4-[(2S)-2-(4-tert-butylphenyl)-3-[4-(cyclohexylmethoxy)anilino]-3-oxopropyl]phenoxy]ethyl] ethanethioate
SMILESCC(=S)OCCOc1ccc(C[C@H](C(=O)Nc2ccc(OCC3CCCCC3)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C36H45NO4S/c1-26(42)39-22-23-40-32-18-10-27(11-19-32)24-34(29-12-14-30(15-13-29)36(2,3)4)35(38)37-31-16-20-33(21-17-31)41-25-28-8-6-5-7-9-28/h10-21,28,34H,5-9,22-25H2,1-4H3,(H,37,38)/t34-/m0/s1
InChIKeyOOGIPJCPLDROMX-UMSFTDKQSA-N
MW587.83 g/mol
LogP8.65
Rot. Bonds12

About O-[2-[4-[(2S)-2-(4-tert-butylphenyl)-3-[4-(cyclohexylmethoxy)anilino]-3-oxopropyl]phenoxy]ethyl] ethanethioate

O-[2-[4-[(2S)-2-(4-tert-butylphenyl)-3-[4-(cyclohexylmethoxy)anilino]-3-oxopropyl]phenoxy]ethyl] ethanethioate (PubChem CID 87418528) has the molecular formula C36H45NO4S and a molecular weight of 587.83 g/mol. Its IUPAC name is O-[2-[4-[(2S)-2-(4-tert-butylphenyl)-3-[4-(cyclohexylmethoxy)anilino]-3-oxopropyl]phenoxy]ethyl] ethanethioate.

Molecular Properties

Compound NameO-[2-[4-[(2S)-2-(4-tert-butylphenyl)-3-[4-(cyclohexylmethoxy)anilino]-3-oxopropyl]phenoxy]ethyl] ethanethioate
PubChem CID87418528
Molecular FormulaC36H45NO4S
Molecular Weight587.83 g/mol
Exact Mass587.31
IUPAC NameO-[2-[4-[(2S)-2-(4-tert-butylphenyl)-3-[4-(cyclohexylmethoxy)anilino]-3-oxopropyl]phenoxy]ethyl] ethanethioate
SMILESCC(=S)OCCOc1ccc(C[C@H](C(=O)Nc2ccc(OCC3CCCCC3)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C36H45NO4S/c1-26(42)39-22-23-40-32-18-10-27(11-19-32)24-34(29-12-14-30(15-13-29)36(2,3)4)35(38)37-31-16-20-33(21-17-31)41-25-28-8-6-5-7-9-28/h10-21,28,34H,5-9,22-25H2,1-4H3,(H,37,38)/t34-/m0/s1
InChIKeyOOGIPJCPLDROMX-UMSFTDKQSA-N
XLogP8.65
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.83
LogP ≤ 58.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-(4-tert-butylphenyl)-3-[4-(cyclohexylmethoxy)anilino]-3-oxopropyl]phenoxy]ethanesulfonic acid
CID 87418018
2-bromo-2-(4-tert-butylphenyl)acetic acid;2-bromo-2-(4-tert-butylphenyl)-N-[4-(cyclohexylmethoxy)phenyl]acetamide
CID 158759634
N-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-2-methylpropanamide
CID 163343246
4-[1-(4-tert-butylphenyl)-2-[4-(cyclohexylmethoxy)anilino]-2-oxoethyl]sulfanyl-N-(2-hydroxysulfanylethyl)benzamide
CID 143734929
2-(4-tert-butylphenyl)-3-(4-propoxyphenyl)propanoic acid
CID 67490583
N-[4-(2-cyclohexylethoxy)phenyl]-4-propan-2-ylbenzamide
CID 17177481
4-[2-(4-cyclohexylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoic acid
CID 23508825
1-(cyclohexylmethoxy)-4-(2-methylpropyl)benzene
CID 66792626
O-[2-[4-[(2S)-2-(4-tert-butylphenyl)-3-(4-cyclohexyl-N-methoxyanilino)-2-methyl-3-oxopropyl]phenoxy]ethyl] ethanethioate
CID 87418167
2-(4-tert-butylphenoxy)-N-(cyclohexylmethyl)ethanamine
CID 60664263
2-amino-N-[4-(cyclopropylmethoxy)phenyl]pentanamide
CID 119325264
3-(4-tert-butylphenoxy)-1-cyclohexylpropan-1-one
CID 39390816

Frequently Asked Questions

What is the IUPAC name of O-[2-[4-[(2S)-2-(4-tert-butylphenyl)-3-[4-(cyclohexylmethoxy)anilino]-3-oxopropyl]phenoxy]ethyl] ethanethioate?
The IUPAC name of O-[2-[4-[(2S)-2-(4-tert-butylphenyl)-3-[4-(cyclohexylmethoxy)anilino]-3-oxopropyl]phenoxy]ethyl] ethanethioate (CID 87418528) is O-[2-[4-[(2S)-2-(4-tert-butylphenyl)-3-[4-(cyclohexylmethoxy)anilino]-3-oxopropyl]phenoxy]ethyl] ethanethioate.
What is the SMILES notation for O-[2-[4-[(2S)-2-(4-tert-butylphenyl)-3-[4-(cyclohexylmethoxy)anilino]-3-oxopropyl]phenoxy]ethyl] ethanethioate?
The canonical SMILES for O-[2-[4-[(2S)-2-(4-tert-butylphenyl)-3-[4-(cyclohexylmethoxy)anilino]-3-oxopropyl]phenoxy]ethyl] ethanethioate is CC(=S)OCCOc1ccc(C[C@H](C(=O)Nc2ccc(OCC3CCCCC3)cc2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of O-[2-[4-[(2S)-2-(4-tert-butylphenyl)-3-[4-(cyclohexylmethoxy)anilino]-3-oxopropyl]phenoxy]ethyl] ethanethioate?
The InChIKey is OOGIPJCPLDROMX-UMSFTDKQSA-N. The full InChI is InChI=1S/C36H45NO4S/c1-26(42)39-22-23-40-32-18-10-27(11-19-32)24-34(29-12-14-30(15-13-29)36(2,3)4)35(38)37-31-16-20-33(21-17-31)41-25-28-8-6-5-7-9-28/h10-21,28,34H,5-9,22-25H2,1-4H3,(H,37,38)/t34-/m0/s1.
What are the key properties of O-[2-[4-[(2S)-2-(4-tert-butylphenyl)-3-[4-(cyclohexylmethoxy)anilino]-3-oxopropyl]phenoxy]ethyl] ethanethioate?
O-[2-[4-[(2S)-2-(4-tert-butylphenyl)-3-[4-(cyclohexylmethoxy)anilino]-3-oxopropyl]phenoxy]ethyl] ethanethioate has a molecular weight of 587.83 g/mol, XLogP of 8.65, 12 rotatable bonds, 1 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-(cyclohexylmethoxy)anilino]-3-oxopropyl]phenoxy]ethyl] ethanethioate is sourced from PubChem (CID 87418528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).