2-chloro-3-methyl-5-[4-(5-nonylpyrazin-2-yl)phenyl]pentanoic acid

C25H35ClN2O2 — CID 56988947

IUPAC2-chloro-3-methyl-5-[4-(5-nonylpyrazin-2-yl)phenyl]pentanoic acid
SMILESCCCCCCCCCc1cnc(-c2ccc(CCC(C)C(Cl)C(=O)O)cc2)cn1
InChIInChI=1S/C25H35ClN2O2/c1-3-4-5-6-7-8-9-10-22-17-28-23(18-27-22)21-15-13-20(14-16-21)12-11-19(2)24(26)25(29)30/h13-19,24H,3-12H2,1-2H3,(H,29,30)
InChIKeyQZXPISQSWGZQBY-UHFFFAOYSA-N
MW431.02 g/mol
LogP6.70
Rot. Bonds14

About 2-chloro-3-methyl-5-[4-(5-nonylpyrazin-2-yl)phenyl]pentanoic acid

2-chloro-3-methyl-5-[4-(5-nonylpyrazin-2-yl)phenyl]pentanoic acid (PubChem CID 56988947) has the molecular formula C25H35ClN2O2 and a molecular weight of 431.02 g/mol. Its IUPAC name is 2-chloro-3-methyl-5-[4-(5-nonylpyrazin-2-yl)phenyl]pentanoic acid.

Molecular Properties

Compound Name2-chloro-3-methyl-5-[4-(5-nonylpyrazin-2-yl)phenyl]pentanoic acid
PubChem CID56988947
Molecular FormulaC25H35ClN2O2
Molecular Weight431.02 g/mol
Exact Mass430.24
IUPAC Name2-chloro-3-methyl-5-[4-(5-nonylpyrazin-2-yl)phenyl]pentanoic acid
SMILESCCCCCCCCCc1cnc(-c2ccc(CCC(C)C(Cl)C(=O)O)cc2)cn1
InChIInChI=1S/C25H35ClN2O2/c1-3-4-5-6-7-8-9-10-22-17-28-23(18-27-22)21-15-13-20(14-16-21)12-11-19(2)24(26)25(29)30/h13-19,24H,3-12H2,1-2H3,(H,29,30)
InChIKeyQZXPISQSWGZQBY-UHFFFAOYSA-N
XLogP6.70
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.02
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-[4-(5-heptylpyrazin-2-yl)phenyl]-3-methylpentanoic acid
CID 56981979
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-tetradecylpyrazin-2-yl)phenyl] 4-pentylbenzoate
CID 139631207
[(2R)-octan-2-yl] 4-(5-pentylpyrazin-2-yl)benzoate
CID 18632551
2-bromo-5-[4-(5-hexylpyrimidin-2-yl)phenyl]-3-methylpentanoic acid
CID 57112804
5-(4-butylphenyl)pyrazine-2-carboxylic acid
CID 15919161
[4-(5-heptylpyrazin-2-yl)phenyl] 3-bromo-2-methylpentanoate;[4-(5-octylpyrazin-2-yl)phenyl] 3-bromo-2-methylpentanoate
CID 88646955
[4-[4-(5-hexyl-2-pyridinyl)phenyl]phenyl] 2-chloro-3,7-dimethyloctanoate
CID 88646410
5-hexyl-2-[6-(4-octylphenyl)-3-pyridinyl]pyridine
CID 139839622
2-cyano-3-methyl-2-[4-(5-pentylpyrazin-2-yl)phenyl]pentanoic acid
CID 70391146
5-heptyl-2-(4-octylphenyl)pyridine
CID 19841858

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methyl-5-[4-(5-nonylpyrazin-2-yl)phenyl]pentanoic acid?
The IUPAC name of 2-chloro-3-methyl-5-[4-(5-nonylpyrazin-2-yl)phenyl]pentanoic acid (CID 56988947) is 2-chloro-3-methyl-5-[4-(5-nonylpyrazin-2-yl)phenyl]pentanoic acid.
What is the SMILES notation for 2-chloro-3-methyl-5-[4-(5-nonylpyrazin-2-yl)phenyl]pentanoic acid?
The canonical SMILES for 2-chloro-3-methyl-5-[4-(5-nonylpyrazin-2-yl)phenyl]pentanoic acid is CCCCCCCCCc1cnc(-c2ccc(CCC(C)C(Cl)C(=O)O)cc2)cn1.
What is the InChIKey of 2-chloro-3-methyl-5-[4-(5-nonylpyrazin-2-yl)phenyl]pentanoic acid?
The InChIKey is QZXPISQSWGZQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClN2O2/c1-3-4-5-6-7-8-9-10-22-17-28-23(18-27-22)21-15-13-20(14-16-21)12-11-19(2)24(26)25(29)30/h13-19,24H,3-12H2,1-2H3,(H,29,30).
What are the key properties of 2-chloro-3-methyl-5-[4-(5-nonylpyrazin-2-yl)phenyl]pentanoic acid?
2-chloro-3-methyl-5-[4-(5-nonylpyrazin-2-yl)phenyl]pentanoic acid has a molecular weight of 431.02 g/mol, XLogP of 6.70, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methyl-5-[4-(5-nonylpyrazin-2-yl)phenyl]pentanoic acid is sourced from PubChem (CID 56988947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).