2-O-octyl 1-O-pyrazin-2-yl 3-octylbenzene-1,2-dicarboxylate

C28H40N2O4 — CID 174836131

IUPAC2-O-octyl 1-O-pyrazin-2-yl 3-octylbenzene-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)c1c(CCCCCCCC)cccc1C(=O)Oc1cnccn1
InChIInChI=1S/C28H40N2O4/c1-3-5-7-9-11-13-16-23-17-15-18-24(27(31)34-25-22-29-19-20-30-25)26(23)28(32)33-21-14-12-10-8-6-4-2/h15,17-20,22H,3-14,16,21H2,1-2H3
InChIKeyROZDHOMYOYXCTQ-UHFFFAOYSA-N
MW468.64 g/mol
LogP7.12
Rot. Bonds17

About 2-O-octyl 1-O-pyrazin-2-yl 3-octylbenzene-1,2-dicarboxylate

2-O-octyl 1-O-pyrazin-2-yl 3-octylbenzene-1,2-dicarboxylate (PubChem CID 174836131) has the molecular formula C28H40N2O4 and a molecular weight of 468.64 g/mol. Its IUPAC name is 2-O-octyl 1-O-pyrazin-2-yl 3-octylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-octyl 1-O-pyrazin-2-yl 3-octylbenzene-1,2-dicarboxylate
PubChem CID174836131
Molecular FormulaC28H40N2O4
Molecular Weight468.64 g/mol
Exact Mass468.30
IUPAC Name2-O-octyl 1-O-pyrazin-2-yl 3-octylbenzene-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)c1c(CCCCCCCC)cccc1C(=O)Oc1cnccn1
InChIInChI=1S/C28H40N2O4/c1-3-5-7-9-11-13-16-23-17-15-18-24(27(31)34-25-22-29-19-20-30-25)26(23)28(32)33-21-14-12-10-8-6-4-2/h15,17-20,22H,3-14,16,21H2,1-2H3
InChIKeyROZDHOMYOYXCTQ-UHFFFAOYSA-N
XLogP7.12
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-octoxycarbonyl-6-tridecylbenzoic acid
CID 175315172
2-hexoxycarbonyl-6-hexylbenzoic acid
CID 67880160
2-O-octyl 1-O-triphenylen-1-yl 3-octylbenzene-1,2-dicarboxylate
CID 174567613
dioctyl 3-ethylbenzene-1,2-dicarboxylate
CID 138733910
deuteriohydrazine;2-octoxycarbonyl-3-octylbenzoic acid
CID 174502167
2-octoxycarbonyl-3-octylbenzoic acid;pyrene
CID 174648073
triicosyl benzene-1,2,3-tricarboxylate
CID 90768714
2-octoxycarbonyl-3-octylbenzoic acid;(Z)-stilbene
CID 174298718
2-octoxycarbonyl-6-octylbenzoic acid;quinoline
CID 174950139
aniline;2-octoxycarbonyl-6-octylbenzoic acid
CID 174934045
naphthalene-1,5-diol;2-octoxycarbonyl-6-octylbenzoic acid
CID 174817102
dihexyl 3-hydroxybenzene-1,2-dicarboxylate
CID 151135672

Frequently Asked Questions

What is the IUPAC name of 2-O-octyl 1-O-pyrazin-2-yl 3-octylbenzene-1,2-dicarboxylate?
The IUPAC name of 2-O-octyl 1-O-pyrazin-2-yl 3-octylbenzene-1,2-dicarboxylate (CID 174836131) is 2-O-octyl 1-O-pyrazin-2-yl 3-octylbenzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-octyl 1-O-pyrazin-2-yl 3-octylbenzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-octyl 1-O-pyrazin-2-yl 3-octylbenzene-1,2-dicarboxylate is CCCCCCCCOC(=O)c1c(CCCCCCCC)cccc1C(=O)Oc1cnccn1.
What is the InChIKey of 2-O-octyl 1-O-pyrazin-2-yl 3-octylbenzene-1,2-dicarboxylate?
The InChIKey is ROZDHOMYOYXCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O4/c1-3-5-7-9-11-13-16-23-17-15-18-24(27(31)34-25-22-29-19-20-30-25)26(23)28(32)33-21-14-12-10-8-6-4-2/h15,17-20,22H,3-14,16,21H2,1-2H3.
What are the key properties of 2-O-octyl 1-O-pyrazin-2-yl 3-octylbenzene-1,2-dicarboxylate?
2-O-octyl 1-O-pyrazin-2-yl 3-octylbenzene-1,2-dicarboxylate has a molecular weight of 468.64 g/mol, XLogP of 7.12, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-octyl 1-O-pyrazin-2-yl 3-octylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 174836131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).