[4-(5-heptylpyrazin-2-yl)phenyl] 3-bromo-2-methylpentanoate;[4-(5-octylpyrazin-2-yl)phenyl] 3-bromo-2-methylpentanoate

C47H64Br2N4O4 — CID 88646955

IUPAC[4-(5-heptylpyrazin-2-yl)phenyl] 3-bromo-2-methylpentanoate;[4-(5-octylpyrazin-2-yl)phenyl] 3-bromo-2-methylpentanoate
SMILESCCCCCCCCc1cnc(-c2ccc(OC(=O)C(C)C(Br)CC)cc2)cn1.CCCCCCCc1cnc(-c2ccc(OC(=O)C(C)C(Br)CC)cc2)cn1
InChIInChI=1S/C24H33BrN2O2.C23H31BrN2O2/c1-4-6-7-8-9-10-11-20-16-27-23(17-26-20)19-12-14-21(15-13-19)29-24(28)18(3)22(25)5-2;1-4-6-7-8-9-10-19-15-26-22(16-25-19)18-11-13-20(14-12-18)28-23(27)17(3)21(24)5-2/h12-18,22H,4-11H2,1-3H3;11-17,21H,4-10H2,1-3H3
InChIKeyPNUFHYQGPLRIMG-UHFFFAOYSA-N
MW908.86 g/mol
LogP13.13
Rot. Bonds23

About [4-(5-heptylpyrazin-2-yl)phenyl] 3-bromo-2-methylpentanoate;[4-(5-octylpyrazin-2-yl)phenyl] 3-bromo-2-methylpentanoate

[4-(5-heptylpyrazin-2-yl)phenyl] 3-bromo-2-methylpentanoate;[4-(5-octylpyrazin-2-yl)phenyl] 3-bromo-2-methylpentanoate (PubChem CID 88646955) has the molecular formula C47H64Br2N4O4 and a molecular weight of 908.86 g/mol. Its IUPAC name is [4-(5-heptylpyrazin-2-yl)phenyl] 3-bromo-2-methylpentanoate;[4-(5-octylpyrazin-2-yl)phenyl] 3-bromo-2-methylpentanoate.

Molecular Properties

Compound Name[4-(5-heptylpyrazin-2-yl)phenyl] 3-bromo-2-methylpentanoate;[4-(5-octylpyrazin-2-yl)phenyl] 3-bromo-2-methylpentanoate
PubChem CID88646955
Molecular FormulaC47H64Br2N4O4
Molecular Weight908.86 g/mol
Exact Mass906.33
IUPAC Name[4-(5-heptylpyrazin-2-yl)phenyl] 3-bromo-2-methylpentanoate;[4-(5-octylpyrazin-2-yl)phenyl] 3-bromo-2-methylpentanoate
SMILESCCCCCCCCc1cnc(-c2ccc(OC(=O)C(C)C(Br)CC)cc2)cn1.CCCCCCCc1cnc(-c2ccc(OC(=O)C(C)C(Br)CC)cc2)cn1
InChIInChI=1S/C24H33BrN2O2.C23H31BrN2O2/c1-4-6-7-8-9-10-11-20-16-27-23(17-26-20)19-12-14-21(15-13-19)29-24(28)18(3)22(25)5-2;1-4-6-7-8-9-10-19-15-26-22(16-25-19)18-11-13-20(14-12-18)28-23(27)17(3)21(24)5-2/h12-18,22H,4-11H2,1-3H3;11-17,21H,4-10H2,1-3H3
InChIKeyPNUFHYQGPLRIMG-UHFFFAOYSA-N
XLogP13.13
TPSA104.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.86
LogP ≤ 513.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-tetradecylpyrazin-2-yl)phenyl] 4-pentylbenzoate
CID 139631207
[3-(5-nonylpyrazin-2-yl)phenyl] (2S,3R)-3-chloro-2-methylnonanoate
CID 67941418
4-(5-octylpyrazin-2-yl)benzoic acid
CID 57270036
[(2R)-octan-2-yl] 4-(5-pentylpyrazin-2-yl)benzoate
CID 18632551
[4-(5-nonoxy-2-pyridinyl)phenyl] 2-methylbutanoate
CID 23181020
[4-(5-heptoxy-2-pyridinyl)phenyl] 2-methylbutanoate
CID 23180915
2-chloro-2-[4-(5-decylpyrazin-2-yl)phenyl]-3-methylpentanoic acid
CID 70390908
[4-[4-(5-nonyl-2-pyridinyl)phenyl]phenyl] 2-chloro-3-methylpentanoate
CID 88640010
(4-heptylphenyl) 5-(4-dodecylphenyl)pyrazine-2-carboxylate
CID 19859102
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
phenyl 3-bromo-2-methylpentanoate
CID 151877652

Frequently Asked Questions

What is the IUPAC name of [4-(5-heptylpyrazin-2-yl)phenyl] 3-bromo-2-methylpentanoate;[4-(5-octylpyrazin-2-yl)phenyl] 3-bromo-2-methylpentanoate?
The IUPAC name of [4-(5-heptylpyrazin-2-yl)phenyl] 3-bromo-2-methylpentanoate;[4-(5-octylpyrazin-2-yl)phenyl] 3-bromo-2-methylpentanoate (CID 88646955) is [4-(5-heptylpyrazin-2-yl)phenyl] 3-bromo-2-methylpentanoate;[4-(5-octylpyrazin-2-yl)phenyl] 3-bromo-2-methylpentanoate.
What is the SMILES notation for [4-(5-heptylpyrazin-2-yl)phenyl] 3-bromo-2-methylpentanoate;[4-(5-octylpyrazin-2-yl)phenyl] 3-bromo-2-methylpentanoate?
The canonical SMILES for [4-(5-heptylpyrazin-2-yl)phenyl] 3-bromo-2-methylpentanoate;[4-(5-octylpyrazin-2-yl)phenyl] 3-bromo-2-methylpentanoate is CCCCCCCCc1cnc(-c2ccc(OC(=O)C(C)C(Br)CC)cc2)cn1.CCCCCCCc1cnc(-c2ccc(OC(=O)C(C)C(Br)CC)cc2)cn1.
What is the InChIKey of [4-(5-heptylpyrazin-2-yl)phenyl] 3-bromo-2-methylpentanoate;[4-(5-octylpyrazin-2-yl)phenyl] 3-bromo-2-methylpentanoate?
The InChIKey is PNUFHYQGPLRIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33BrN2O2.C23H31BrN2O2/c1-4-6-7-8-9-10-11-20-16-27-23(17-26-20)19-12-14-21(15-13-19)29-24(28)18(3)22(25)5-2;1-4-6-7-8-9-10-19-15-26-22(16-25-19)18-11-13-20(14-12-18)28-23(27)17(3)21(24)5-2/h12-18,22H,4-11H2,1-3H3;11-17,21H,4-10H2,1-3H3.
What are the key properties of [4-(5-heptylpyrazin-2-yl)phenyl] 3-bromo-2-methylpentanoate;[4-(5-octylpyrazin-2-yl)phenyl] 3-bromo-2-methylpentanoate?
[4-(5-heptylpyrazin-2-yl)phenyl] 3-bromo-2-methylpentanoate;[4-(5-octylpyrazin-2-yl)phenyl] 3-bromo-2-methylpentanoate has a molecular weight of 908.86 g/mol, XLogP of 13.13, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-heptylpyrazin-2-yl)phenyl] 3-bromo-2-methylpentanoate;[4-(5-octylpyrazin-2-yl)phenyl] 3-bromo-2-methylpentanoate is sourced from PubChem (CID 88646955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).