[4-[(2R)-1-ethylsulfanyl-1-oxopropan-2-yl]oxyphenyl] 4-(4-decoxyphenyl)benzoate

C34H42O5S — CID 101354081

IUPAC[4-[(2R)-1-ethylsulfanyl-1-oxopropan-2-yl]oxyphenyl] 4-(4-decoxyphenyl)benzoate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(O[C@H](C)C(=O)SCC)cc3)cc2)cc1
InChIInChI=1S/C34H42O5S/c1-4-6-7-8-9-10-11-12-25-37-30-19-17-28(18-20-30)27-13-15-29(16-14-27)33(35)39-32-23-21-31(22-24-32)38-26(3)34(36)40-5-2/h13-24,26H,4-12,25H2,1-3H3/t26-/m1/s1
InChIKeyPBLOUJYXKSDZRG-AREMUKBSSA-N
MW562.77 g/mol
LogP9.14
Rot. Bonds17

About [4-[(2R)-1-ethylsulfanyl-1-oxopropan-2-yl]oxyphenyl] 4-(4-decoxyphenyl)benzoate

[4-[(2R)-1-ethylsulfanyl-1-oxopropan-2-yl]oxyphenyl] 4-(4-decoxyphenyl)benzoate (PubChem CID 101354081) has the molecular formula C34H42O5S and a molecular weight of 562.77 g/mol. Its IUPAC name is [4-[(2R)-1-ethylsulfanyl-1-oxopropan-2-yl]oxyphenyl] 4-(4-decoxyphenyl)benzoate.

Molecular Properties

Compound Name[4-[(2R)-1-ethylsulfanyl-1-oxopropan-2-yl]oxyphenyl] 4-(4-decoxyphenyl)benzoate
PubChem CID101354081
Molecular FormulaC34H42O5S
Molecular Weight562.77 g/mol
Exact Mass562.28
IUPAC Name[4-[(2R)-1-ethylsulfanyl-1-oxopropan-2-yl]oxyphenyl] 4-(4-decoxyphenyl)benzoate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(O[C@H](C)C(=O)SCC)cc3)cc2)cc1
InChIInChI=1S/C34H42O5S/c1-4-6-7-8-9-10-11-12-25-37-30-19-17-28(18-20-30)27-13-15-29(16-14-27)33(35)39-32-23-21-31(22-24-32)38-26(3)34(36)40-5-2/h13-24,26H,4-12,25H2,1-3H3/t26-/m1/s1
InChIKeyPBLOUJYXKSDZRG-AREMUKBSSA-N
XLogP9.14
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.77
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[4-[4-(4-octoxyphenyl)benzoyl]oxyphenoxy]propanoate
CID 18637919
(4-octoxyphenyl) 4-[4-(1-hexoxy-1-oxopropan-2-yl)oxyphenyl]benzoate
CID 14419460
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
(4-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 14669785
[4-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate
CID 14669812
[4-[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxyphenyl]phenyl] 4-decoxybenzoate
CID 101003152
[4-[4-(1-heptan-4-yloxy-1-oxopropan-2-yl)oxyphenyl]phenyl] 4-decoxybenzoate
CID 102214569
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-1-ethylsulfanyl-1-oxopropan-2-yl]oxyphenyl] 4-(4-decoxyphenyl)benzoate?
The IUPAC name of [4-[(2R)-1-ethylsulfanyl-1-oxopropan-2-yl]oxyphenyl] 4-(4-decoxyphenyl)benzoate (CID 101354081) is [4-[(2R)-1-ethylsulfanyl-1-oxopropan-2-yl]oxyphenyl] 4-(4-decoxyphenyl)benzoate.
What is the SMILES notation for [4-[(2R)-1-ethylsulfanyl-1-oxopropan-2-yl]oxyphenyl] 4-(4-decoxyphenyl)benzoate?
The canonical SMILES for [4-[(2R)-1-ethylsulfanyl-1-oxopropan-2-yl]oxyphenyl] 4-(4-decoxyphenyl)benzoate is CCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(O[C@H](C)C(=O)SCC)cc3)cc2)cc1.
What is the InChIKey of [4-[(2R)-1-ethylsulfanyl-1-oxopropan-2-yl]oxyphenyl] 4-(4-decoxyphenyl)benzoate?
The InChIKey is PBLOUJYXKSDZRG-AREMUKBSSA-N. The full InChI is InChI=1S/C34H42O5S/c1-4-6-7-8-9-10-11-12-25-37-30-19-17-28(18-20-30)27-13-15-29(16-14-27)33(35)39-32-23-21-31(22-24-32)38-26(3)34(36)40-5-2/h13-24,26H,4-12,25H2,1-3H3/t26-/m1/s1.
What are the key properties of [4-[(2R)-1-ethylsulfanyl-1-oxopropan-2-yl]oxyphenyl] 4-(4-decoxyphenyl)benzoate?
[4-[(2R)-1-ethylsulfanyl-1-oxopropan-2-yl]oxyphenyl] 4-(4-decoxyphenyl)benzoate has a molecular weight of 562.77 g/mol, XLogP of 9.14, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-1-ethylsulfanyl-1-oxopropan-2-yl]oxyphenyl] 4-(4-decoxyphenyl)benzoate is sourced from PubChem (CID 101354081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).