2-chloro-5-[4-(5-heptylpyrazin-2-yl)phenyl]-3-methylpentanoic acid

C23H31ClN2O2 — CID 56981979

IUPAC2-chloro-5-[4-(5-heptylpyrazin-2-yl)phenyl]-3-methylpentanoic acid
SMILESCCCCCCCc1cnc(-c2ccc(CCC(C)C(Cl)C(=O)O)cc2)cn1
InChIInChI=1S/C23H31ClN2O2/c1-3-4-5-6-7-8-20-15-26-21(16-25-20)19-13-11-18(12-14-19)10-9-17(2)22(24)23(27)28/h11-17,22H,3-10H2,1-2H3,(H,27,28)
InChIKeyPSGJWLPUCARXPP-UHFFFAOYSA-N
MW402.97 g/mol
LogP5.92
Rot. Bonds12

About 2-chloro-5-[4-(5-heptylpyrazin-2-yl)phenyl]-3-methylpentanoic acid

2-chloro-5-[4-(5-heptylpyrazin-2-yl)phenyl]-3-methylpentanoic acid (PubChem CID 56981979) has the molecular formula C23H31ClN2O2 and a molecular weight of 402.97 g/mol. Its IUPAC name is 2-chloro-5-[4-(5-heptylpyrazin-2-yl)phenyl]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-chloro-5-[4-(5-heptylpyrazin-2-yl)phenyl]-3-methylpentanoic acid
PubChem CID56981979
Molecular FormulaC23H31ClN2O2
Molecular Weight402.97 g/mol
Exact Mass402.21
IUPAC Name2-chloro-5-[4-(5-heptylpyrazin-2-yl)phenyl]-3-methylpentanoic acid
SMILESCCCCCCCc1cnc(-c2ccc(CCC(C)C(Cl)C(=O)O)cc2)cn1
InChIInChI=1S/C23H31ClN2O2/c1-3-4-5-6-7-8-20-15-26-21(16-25-20)19-13-11-18(12-14-19)10-9-17(2)22(24)23(27)28/h11-17,22H,3-10H2,1-2H3,(H,27,28)
InChIKeyPSGJWLPUCARXPP-UHFFFAOYSA-N
XLogP5.92
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.97
LogP ≤ 55.92
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-3-methyl-5-[4-(5-nonylpyrazin-2-yl)phenyl]pentanoic acid
CID 56988947
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-5-[4-(5-heptylpyrazin-2-yl)phenyl]-3-methylpentanoic acid?
The IUPAC name of 2-chloro-5-[4-(5-heptylpyrazin-2-yl)phenyl]-3-methylpentanoic acid (CID 56981979) is 2-chloro-5-[4-(5-heptylpyrazin-2-yl)phenyl]-3-methylpentanoic acid.
What is the SMILES notation for 2-chloro-5-[4-(5-heptylpyrazin-2-yl)phenyl]-3-methylpentanoic acid?
The canonical SMILES for 2-chloro-5-[4-(5-heptylpyrazin-2-yl)phenyl]-3-methylpentanoic acid is CCCCCCCc1cnc(-c2ccc(CCC(C)C(Cl)C(=O)O)cc2)cn1.
What is the InChIKey of 2-chloro-5-[4-(5-heptylpyrazin-2-yl)phenyl]-3-methylpentanoic acid?
The InChIKey is PSGJWLPUCARXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN2O2/c1-3-4-5-6-7-8-20-15-26-21(16-25-20)19-13-11-18(12-14-19)10-9-17(2)22(24)23(27)28/h11-17,22H,3-10H2,1-2H3,(H,27,28).
What are the key properties of 2-chloro-5-[4-(5-heptylpyrazin-2-yl)phenyl]-3-methylpentanoic acid?
2-chloro-5-[4-(5-heptylpyrazin-2-yl)phenyl]-3-methylpentanoic acid has a molecular weight of 402.97 g/mol, XLogP of 5.92, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-(5-heptylpyrazin-2-yl)phenyl]-3-methylpentanoic acid is sourced from PubChem (CID 56981979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).