octyl (2R)-2-[4-(2-nonylsulfanylpyrimidin-5-yl)phenoxy]propanoate

C30H46N2O3S — CID 70388751

IUPACoctyl (2R)-2-[4-(2-nonylsulfanylpyrimidin-5-yl)phenoxy]propanoate
SMILESCCCCCCCCCSc1ncc(-c2ccc(O[C@H](C)C(=O)OCCCCCCCC)cc2)cn1
InChIInChI=1S/C30H46N2O3S/c1-4-6-8-10-12-14-16-22-36-30-31-23-27(24-32-30)26-17-19-28(20-18-26)35-25(3)29(33)34-21-15-13-11-9-7-5-2/h17-20,23-25H,4-16,21-22H2,1-3H3/t25-/m1/s1
InChIKeyQFVYIROUJKELNC-RUZDIDTESA-N
MW514.78 g/mol
LogP8.66
Rot. Bonds20

About octyl (2R)-2-[4-(2-nonylsulfanylpyrimidin-5-yl)phenoxy]propanoate

octyl (2R)-2-[4-(2-nonylsulfanylpyrimidin-5-yl)phenoxy]propanoate (PubChem CID 70388751) has the molecular formula C30H46N2O3S and a molecular weight of 514.78 g/mol. Its IUPAC name is octyl (2R)-2-[4-(2-nonylsulfanylpyrimidin-5-yl)phenoxy]propanoate.

Molecular Properties

Compound Nameoctyl (2R)-2-[4-(2-nonylsulfanylpyrimidin-5-yl)phenoxy]propanoate
PubChem CID70388751
Molecular FormulaC30H46N2O3S
Molecular Weight514.78 g/mol
Exact Mass514.32
IUPAC Nameoctyl (2R)-2-[4-(2-nonylsulfanylpyrimidin-5-yl)phenoxy]propanoate
SMILESCCCCCCCCCSc1ncc(-c2ccc(O[C@H](C)C(=O)OCCCCCCCC)cc2)cn1
InChIInChI=1S/C30H46N2O3S/c1-4-6-8-10-12-14-16-22-36-30-31-23-27(24-32-30)26-17-19-28(20-18-26)35-25(3)29(33)34-21-15-13-11-9-7-5-2/h17-20,23-25H,4-16,21-22H2,1-3H3/t25-/m1/s1
InChIKeyQFVYIROUJKELNC-RUZDIDTESA-N
XLogP8.66
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.78
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-[4-(2-decylsulfanylpyrimidin-5-yl)phenoxy]propanoate
CID 70389112
5-(4-octoxyphenyl)-2-undecylsulfanylpyrimidine
CID 14401073
hexyl 2-[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenoxy]propanoate
CID 19901437
[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-(2-undecylsulfanylpyrimidin-5-yl)benzoate
CID 70389460
butyl 2-[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenoxy]propanoate
CID 19901415
[4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-3-methylpentanoate
CID 54454849
butyl 2-[4-[5-(4-pentylphenyl)pyrimidin-2-yl]phenoxy]propanoate
CID 19901434
[4-(2-dodecylsulfanylpyrimidin-5-yl)phenyl] 2-chloro-4-methylpentanoate
CID 88626384
[4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-4-methylpentanoate;[4-(2-hexylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-4-methylpentanoate
CID 158114038
2-[4-(4-octoxyphenyl)phenoxy]propanoic acid
CID 71341870
(4-octoxyphenyl) 4-[4-(1-hexoxy-1-oxopropan-2-yl)oxyphenyl]benzoate
CID 14419460
benzyl (2R)-2-[4-(4-undecylsulfanylphenyl)phenoxy]propanoate
CID 70387278

Frequently Asked Questions

What is the IUPAC name of octyl (2R)-2-[4-(2-nonylsulfanylpyrimidin-5-yl)phenoxy]propanoate?
The IUPAC name of octyl (2R)-2-[4-(2-nonylsulfanylpyrimidin-5-yl)phenoxy]propanoate (CID 70388751) is octyl (2R)-2-[4-(2-nonylsulfanylpyrimidin-5-yl)phenoxy]propanoate.
What is the SMILES notation for octyl (2R)-2-[4-(2-nonylsulfanylpyrimidin-5-yl)phenoxy]propanoate?
The canonical SMILES for octyl (2R)-2-[4-(2-nonylsulfanylpyrimidin-5-yl)phenoxy]propanoate is CCCCCCCCCSc1ncc(-c2ccc(O[C@H](C)C(=O)OCCCCCCCC)cc2)cn1.
What is the InChIKey of octyl (2R)-2-[4-(2-nonylsulfanylpyrimidin-5-yl)phenoxy]propanoate?
The InChIKey is QFVYIROUJKELNC-RUZDIDTESA-N. The full InChI is InChI=1S/C30H46N2O3S/c1-4-6-8-10-12-14-16-22-36-30-31-23-27(24-32-30)26-17-19-28(20-18-26)35-25(3)29(33)34-21-15-13-11-9-7-5-2/h17-20,23-25H,4-16,21-22H2,1-3H3/t25-/m1/s1.
What are the key properties of octyl (2R)-2-[4-(2-nonylsulfanylpyrimidin-5-yl)phenoxy]propanoate?
octyl (2R)-2-[4-(2-nonylsulfanylpyrimidin-5-yl)phenoxy]propanoate has a molecular weight of 514.78 g/mol, XLogP of 8.66, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (2R)-2-[4-(2-nonylsulfanylpyrimidin-5-yl)phenoxy]propanoate is sourced from PubChem (CID 70388751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).