[3-(5-nonylpyrazin-2-yl)phenyl] (2S,3R)-3-chloro-2-methylnonanoate

C29H43ClN2O2 — CID 67941418

IUPAC[3-(5-nonylpyrazin-2-yl)phenyl] (2S,3R)-3-chloro-2-methylnonanoate
SMILESCCCCCCCCCc1cnc(-c2cccc(OC(=O)[C@H](C)[C@H](Cl)CCCCCC)c2)cn1
InChIInChI=1S/C29H43ClN2O2/c1-4-6-8-10-11-12-13-17-25-21-32-28(22-31-25)24-16-15-18-26(20-24)34-29(33)23(3)27(30)19-14-9-7-5-2/h15-16,18,20-23,27H,4-14,17,19H2,1-3H3/t23-,27-/m1/s1
InChIKeyKHBYRRUWYTXBPB-YIXXDRMTSA-N
MW487.13 g/mol
LogP8.56
Rot. Bonds17

About [3-(5-nonylpyrazin-2-yl)phenyl] (2S,3R)-3-chloro-2-methylnonanoate

[3-(5-nonylpyrazin-2-yl)phenyl] (2S,3R)-3-chloro-2-methylnonanoate (PubChem CID 67941418) has the molecular formula C29H43ClN2O2 and a molecular weight of 487.13 g/mol. Its IUPAC name is [3-(5-nonylpyrazin-2-yl)phenyl] (2S,3R)-3-chloro-2-methylnonanoate.

Molecular Properties

Compound Name[3-(5-nonylpyrazin-2-yl)phenyl] (2S,3R)-3-chloro-2-methylnonanoate
PubChem CID67941418
Molecular FormulaC29H43ClN2O2
Molecular Weight487.13 g/mol
Exact Mass486.30
IUPAC Name[3-(5-nonylpyrazin-2-yl)phenyl] (2S,3R)-3-chloro-2-methylnonanoate
SMILESCCCCCCCCCc1cnc(-c2cccc(OC(=O)[C@H](C)[C@H](Cl)CCCCCC)c2)cn1
InChIInChI=1S/C29H43ClN2O2/c1-4-6-8-10-11-12-13-17-25-21-32-28(22-31-25)24-16-15-18-26(20-24)34-29(33)23(3)27(30)19-14-9-7-5-2/h15-16,18,20-23,27H,4-14,17,19H2,1-3H3/t23-,27-/m1/s1
InChIKeyKHBYRRUWYTXBPB-YIXXDRMTSA-N
XLogP8.56
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.13
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(5-heptylpyrazin-2-yl)phenyl] 3-bromo-2-methylpentanoate;[4-(5-octylpyrazin-2-yl)phenyl] 3-bromo-2-methylpentanoate
CID 88646955
[4-(2-octoxypyrimidin-5-yl)phenyl] (2S,3R)-3-chloro-2-methylundecanoate
CID 67941444
[(2R)-octan-2-yl] 4-(5-pentylpyrazin-2-yl)benzoate
CID 18632551
2-chloro-3-methyl-5-[4-(5-nonylpyrazin-2-yl)phenyl]pentanoic acid
CID 56988947
2-chloro-5-[4-(5-heptylpyrazin-2-yl)phenyl]-3-methylpentanoic acid
CID 56981979
1-[2-(5-heptylpyrazin-2-yl)phenyl]-2-methylpentan-1-one
CID 67803241
4-(5-octylpyrazin-2-yl)benzoic acid
CID 57270036
2-chloro-2-[4-(5-decylpyrazin-2-yl)phenyl]-3-methylpentanoic acid
CID 70390908
4-(5-decylpyrazin-2-yl)-2-octylbenzoate
CID 23181177
[4-(5-tetradecylpyrazin-2-yl)phenyl] 4-pentylbenzoate
CID 139631207
2-(4-butoxy-3-fluorophenyl)-5-undecylpyrazine
CID 139625410
2-decyl-5-(3-fluoro-4-hexoxyphenyl)pyrazine
CID 139625367

Frequently Asked Questions

What is the IUPAC name of [3-(5-nonylpyrazin-2-yl)phenyl] (2S,3R)-3-chloro-2-methylnonanoate?
The IUPAC name of [3-(5-nonylpyrazin-2-yl)phenyl] (2S,3R)-3-chloro-2-methylnonanoate (CID 67941418) is [3-(5-nonylpyrazin-2-yl)phenyl] (2S,3R)-3-chloro-2-methylnonanoate.
What is the SMILES notation for [3-(5-nonylpyrazin-2-yl)phenyl] (2S,3R)-3-chloro-2-methylnonanoate?
The canonical SMILES for [3-(5-nonylpyrazin-2-yl)phenyl] (2S,3R)-3-chloro-2-methylnonanoate is CCCCCCCCCc1cnc(-c2cccc(OC(=O)[C@H](C)[C@H](Cl)CCCCCC)c2)cn1.
What is the InChIKey of [3-(5-nonylpyrazin-2-yl)phenyl] (2S,3R)-3-chloro-2-methylnonanoate?
The InChIKey is KHBYRRUWYTXBPB-YIXXDRMTSA-N. The full InChI is InChI=1S/C29H43ClN2O2/c1-4-6-8-10-11-12-13-17-25-21-32-28(22-31-25)24-16-15-18-26(20-24)34-29(33)23(3)27(30)19-14-9-7-5-2/h15-16,18,20-23,27H,4-14,17,19H2,1-3H3/t23-,27-/m1/s1.
What are the key properties of [3-(5-nonylpyrazin-2-yl)phenyl] (2S,3R)-3-chloro-2-methylnonanoate?
[3-(5-nonylpyrazin-2-yl)phenyl] (2S,3R)-3-chloro-2-methylnonanoate has a molecular weight of 487.13 g/mol, XLogP of 8.56, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-nonylpyrazin-2-yl)phenyl] (2S,3R)-3-chloro-2-methylnonanoate is sourced from PubChem (CID 67941418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).