4-(5-butylpyrazin-2-yl)-2-octylbenzoic acid;4-(5-heptylpyrazin-2-yl)-2-octylbenzoic acid;2-octyl-4-(5-octylpyrazin-2-yl)benzoic acid;2-octyl-4-(5-pentylpyrazin-2-yl)benzoic acid;2-octyl-4-(5-propylpyrazin-2-yl)benzoic acid

C122H174N10O10 — CID 173405697

IUPAC4-(5-butylpyrazin-2-yl)-2-octylbenzoic acid;4-(5-heptylpyrazin-2-yl)-2-octylbenzoic acid;2-octyl-4-(5-octylpyrazin-2-yl)benzoic acid;2-octyl-4-(5-pentylpyrazin-2-yl)benzoic acid;2-octyl-4-(5-propylpyrazin-2-yl)benzoic acid
SMILESCCCCCCCCc1cc(-c2cnc(CCC)cn2)ccc1C(=O)O.CCCCCCCCc1cc(-c2cnc(CCCC)cn2)ccc1C(=O)O.CCCCCCCCc1cc(-c2cnc(CCCCC)cn2)ccc1C(=O)O.CCCCCCCCc1cc(-c2cnc(CCCCCCC)cn2)ccc1C(=O)O.CCCCCCCCc1cnc(-c2ccc(C(=O)O)c(CCCCCCCC)c2)cn1
InChIInChI=1S/C27H40N2O2.C26H38N2O2.C24H34N2O2.C23H32N2O2.C22H30N2O2/c1-3-5-7-9-11-13-15-22-19-23(17-18-25(22)27(30)31)26-21-28-24(20-29-26)16-14-12-10-8-6-4-2;1-3-5-7-9-11-12-14-21-18-22(16-17-24(21)26(29)30)25-20-27-23(19-28-25)15-13-10-8-6-4-2;1-3-5-7-8-9-11-12-19-16-20(14-15-22(19)24(27)28)23-18-25-21(17-26-23)13-10-6-4-2;1-3-5-7-8-9-10-11-18-15-19(13-14-21(18)23(26)27)22-17-24-20(16-25-22)12-6-4-2;1-3-5-6-7-8-9-11-17-14-18(12-13-20(17)22(25)26)21-16-23-19(10-4-2)15-24-21/h17-21H,3-16H2,1-2H3,(H,30,31);16-20H,3-15H2,1-2H3,(H,29,30);14-18H,3-13H2,1-2H3,(H,27,28);13-17H,3-12H2,1-2H3,(H,26,27);12-16H,3-11H2,1-2H3,(H,25,26)
InChIKeyBNDOABGXFLFXAP-UHFFFAOYSA-N
MW1940.79 g/mol
LogP33.17
Rot. Bonds67

About 4-(5-butylpyrazin-2-yl)-2-octylbenzoic acid;4-(5-heptylpyrazin-2-yl)-2-octylbenzoic acid;2-octyl-4-(5-octylpyrazin-2-yl)benzoic acid;2-octyl-4-(5-pentylpyrazin-2-yl)benzoic acid;2-octyl-4-(5-propylpyrazin-2-yl)benzoic acid

4-(5-butylpyrazin-2-yl)-2-octylbenzoic acid;4-(5-heptylpyrazin-2-yl)-2-octylbenzoic acid;2-octyl-4-(5-octylpyrazin-2-yl)benzoic acid;2-octyl-4-(5-pentylpyrazin-2-yl)benzoic acid;2-octyl-4-(5-propylpyrazin-2-yl)benzoic acid (PubChem CID 173405697) has the molecular formula C122H174N10O10 and a molecular weight of 1940.79 g/mol. Its IUPAC name is 4-(5-butylpyrazin-2-yl)-2-octylbenzoic acid;4-(5-heptylpyrazin-2-yl)-2-octylbenzoic acid;2-octyl-4-(5-octylpyrazin-2-yl)benzoic acid;2-octyl-4-(5-pentylpyrazin-2-yl)benzoic acid;2-octyl-4-(5-propylpyrazin-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(5-butylpyrazin-2-yl)-2-octylbenzoic acid;4-(5-heptylpyrazin-2-yl)-2-octylbenzoic acid;2-octyl-4-(5-octylpyrazin-2-yl)benzoic acid;2-octyl-4-(5-pentylpyrazin-2-yl)benzoic acid;2-octyl-4-(5-propylpyrazin-2-yl)benzoic acid
PubChem CID173405697
Molecular FormulaC122H174N10O10
Molecular Weight1940.79 g/mol
Exact Mass1939.34
IUPAC Name4-(5-butylpyrazin-2-yl)-2-octylbenzoic acid;4-(5-heptylpyrazin-2-yl)-2-octylbenzoic acid;2-octyl-4-(5-octylpyrazin-2-yl)benzoic acid;2-octyl-4-(5-pentylpyrazin-2-yl)benzoic acid;2-octyl-4-(5-propylpyrazin-2-yl)benzoic acid
SMILESCCCCCCCCc1cc(-c2cnc(CCC)cn2)ccc1C(=O)O.CCCCCCCCc1cc(-c2cnc(CCCC)cn2)ccc1C(=O)O.CCCCCCCCc1cc(-c2cnc(CCCCC)cn2)ccc1C(=O)O.CCCCCCCCc1cc(-c2cnc(CCCCCCC)cn2)ccc1C(=O)O.CCCCCCCCc1cnc(-c2ccc(C(=O)O)c(CCCCCCCC)c2)cn1
InChIInChI=1S/C27H40N2O2.C26H38N2O2.C24H34N2O2.C23H32N2O2.C22H30N2O2/c1-3-5-7-9-11-13-15-22-19-23(17-18-25(22)27(30)31)26-21-28-24(20-29-26)16-14-12-10-8-6-4-2;1-3-5-7-9-11-12-14-21-18-22(16-17-24(21)26(29)30)25-20-27-23(19-28-25)15-13-10-8-6-4-2;1-3-5-7-8-9-11-12-19-16-20(14-15-22(19)24(27)28)23-18-25-21(17-26-23)13-10-6-4-2;1-3-5-7-8-9-10-11-18-15-19(13-14-21(18)23(26)27)22-17-24-20(16-25-22)12-6-4-2;1-3-5-6-7-8-9-11-17-14-18(12-13-20(17)22(25)26)21-16-23-19(10-4-2)15-24-21/h17-21H,3-16H2,1-2H3,(H,30,31);16-20H,3-15H2,1-2H3,(H,29,30);14-18H,3-13H2,1-2H3,(H,27,28);13-17H,3-12H2,1-2H3,(H,26,27);12-16H,3-11H2,1-2H3,(H,25,26)
InChIKeyBNDOABGXFLFXAP-UHFFFAOYSA-N
XLogP33.17
TPSA315.40 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds67
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001940.79
LogP ≤ 533.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4-(5-butylpyrazin-2-yl)-2-octylbenzoic acid;4-(5-heptylpyrazin-2-yl)-2-octylbenzoic acid;2-octyl-4-(5-octylpyrazin-2-yl)benzoic acid;2-octyl-4-(5-pentylpyrazin-2-yl)benzoic acid;2-octyl-4-(5-propylpyrazin-2-yl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(5-butylpyrazin-2-yl)-2-octylbenzoic acid;4-(5-heptylpyrazin-2-yl)-2-octylbenzoic acid;2-octyl-4-(5-octylpyrazin-2-yl)benzoic acid;2-octyl-4-(5-pentylpyrazin-2-yl)benzoic acid;2-octyl-4-(5-propylpyrazin-2-yl)benzoic acid?
The IUPAC name of 4-(5-butylpyrazin-2-yl)-2-octylbenzoic acid;4-(5-heptylpyrazin-2-yl)-2-octylbenzoic acid;2-octyl-4-(5-octylpyrazin-2-yl)benzoic acid;2-octyl-4-(5-pentylpyrazin-2-yl)benzoic acid;2-octyl-4-(5-propylpyrazin-2-yl)benzoic acid (CID 173405697) is 4-(5-butylpyrazin-2-yl)-2-octylbenzoic acid;4-(5-heptylpyrazin-2-yl)-2-octylbenzoic acid;2-octyl-4-(5-octylpyrazin-2-yl)benzoic acid;2-octyl-4-(5-pentylpyrazin-2-yl)benzoic acid;2-octyl-4-(5-propylpyrazin-2-yl)benzoic acid.
What is the SMILES notation for 4-(5-butylpyrazin-2-yl)-2-octylbenzoic acid;4-(5-heptylpyrazin-2-yl)-2-octylbenzoic acid;2-octyl-4-(5-octylpyrazin-2-yl)benzoic acid;2-octyl-4-(5-pentylpyrazin-2-yl)benzoic acid;2-octyl-4-(5-propylpyrazin-2-yl)benzoic acid?
The canonical SMILES for 4-(5-butylpyrazin-2-yl)-2-octylbenzoic acid;4-(5-heptylpyrazin-2-yl)-2-octylbenzoic acid;2-octyl-4-(5-octylpyrazin-2-yl)benzoic acid;2-octyl-4-(5-pentylpyrazin-2-yl)benzoic acid;2-octyl-4-(5-propylpyrazin-2-yl)benzoic acid is CCCCCCCCc1cc(-c2cnc(CCC)cn2)ccc1C(=O)O.CCCCCCCCc1cc(-c2cnc(CCCC)cn2)ccc1C(=O)O.CCCCCCCCc1cc(-c2cnc(CCCCC)cn2)ccc1C(=O)O.CCCCCCCCc1cc(-c2cnc(CCCCCCC)cn2)ccc1C(=O)O.CCCCCCCCc1cnc(-c2ccc(C(=O)O)c(CCCCCCCC)c2)cn1.
What is the InChIKey of 4-(5-butylpyrazin-2-yl)-2-octylbenzoic acid;4-(5-heptylpyrazin-2-yl)-2-octylbenzoic acid;2-octyl-4-(5-octylpyrazin-2-yl)benzoic acid;2-octyl-4-(5-pentylpyrazin-2-yl)benzoic acid;2-octyl-4-(5-propylpyrazin-2-yl)benzoic acid?
The InChIKey is BNDOABGXFLFXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O2.C26H38N2O2.C24H34N2O2.C23H32N2O2.C22H30N2O2/c1-3-5-7-9-11-13-15-22-19-23(17-18-25(22)27(30)31)26-21-28-24(20-29-26)16-14-12-10-8-6-4-2;1-3-5-7-9-11-12-14-21-18-22(16-17-24(21)26(29)30)25-20-27-23(19-28-25)15-13-10-8-6-4-2;1-3-5-7-8-9-11-12-19-16-20(14-15-22(19)24(27)28)23-18-25-21(17-26-23)13-10-6-4-2;1-3-5-7-8-9-10-11-18-15-19(13-14-21(18)23(26)27)22-17-24-20(16-25-22)12-6-4-2;1-3-5-6-7-8-9-11-17-14-18(12-13-20(17)22(25)26)21-16-23-19(10-4-2)15-24-21/h17-21H,3-16H2,1-2H3,(H,30,31);16-20H,3-15H2,1-2H3,(H,29,30);14-18H,3-13H2,1-2H3,(H,27,28);13-17H,3-12H2,1-2H3,(H,26,27);12-16H,3-11H2,1-2H3,(H,25,26).
What are the key properties of 4-(5-butylpyrazin-2-yl)-2-octylbenzoic acid;4-(5-heptylpyrazin-2-yl)-2-octylbenzoic acid;2-octyl-4-(5-octylpyrazin-2-yl)benzoic acid;2-octyl-4-(5-pentylpyrazin-2-yl)benzoic acid;2-octyl-4-(5-propylpyrazin-2-yl)benzoic acid?
4-(5-butylpyrazin-2-yl)-2-octylbenzoic acid;4-(5-heptylpyrazin-2-yl)-2-octylbenzoic acid;2-octyl-4-(5-octylpyrazin-2-yl)benzoic acid;2-octyl-4-(5-pentylpyrazin-2-yl)benzoic acid;2-octyl-4-(5-propylpyrazin-2-yl)benzoic acid has a molecular weight of 1940.79 g/mol, XLogP of 33.17, 67 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-butylpyrazin-2-yl)-2-octylbenzoic acid;4-(5-heptylpyrazin-2-yl)-2-octylbenzoic acid;2-octyl-4-(5-octylpyrazin-2-yl)benzoic acid;2-octyl-4-(5-pentylpyrazin-2-yl)benzoic acid;2-octyl-4-(5-propylpyrazin-2-yl)benzoic acid is sourced from PubChem (CID 173405697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).