(3-hexadecoxy-2-methoxypropyl) 3-(2H-pyrazin-1-ylmethyl)benzoate

C32H52N2O4 — CID 56975752

IUPAC(3-hexadecoxy-2-methoxypropyl) 3-(2H-pyrazin-1-ylmethyl)benzoate
SMILESCCCCCCCCCCCCCCCCOCC(COC(=O)c1cccc(CN2C=CN=CC2)c1)OC
InChIInChI=1S/C32H52N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-37-27-31(36-2)28-38-32(35)30-19-17-18-29(25-30)26-34-22-20-33-21-23-34/h17-22,25,31H,3-16,23-24,26-28H2,1-2H3
InChIKeyAYNKZCHLTRMOPN-UHFFFAOYSA-N
MW528.78 g/mol
LogP7.71
Rot. Bonds23

About (3-hexadecoxy-2-methoxypropyl) 3-(2H-pyrazin-1-ylmethyl)benzoate

(3-hexadecoxy-2-methoxypropyl) 3-(2H-pyrazin-1-ylmethyl)benzoate (PubChem CID 56975752) has the molecular formula C32H52N2O4 and a molecular weight of 528.78 g/mol. Its IUPAC name is (3-hexadecoxy-2-methoxypropyl) 3-(2H-pyrazin-1-ylmethyl)benzoate.

Molecular Properties

Compound Name(3-hexadecoxy-2-methoxypropyl) 3-(2H-pyrazin-1-ylmethyl)benzoate
PubChem CID56975752
Molecular FormulaC32H52N2O4
Molecular Weight528.78 g/mol
Exact Mass528.39
IUPAC Name(3-hexadecoxy-2-methoxypropyl) 3-(2H-pyrazin-1-ylmethyl)benzoate
SMILESCCCCCCCCCCCCCCCCOCC(COC(=O)c1cccc(CN2C=CN=CC2)c1)OC
InChIInChI=1S/C32H52N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-37-27-31(36-2)28-38-32(35)30-19-17-18-29(25-30)26-34-22-20-33-21-23-34/h17-22,25,31H,3-16,23-24,26-28H2,1-2H3
InChIKeyAYNKZCHLTRMOPN-UHFFFAOYSA-N
XLogP7.71
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.78
LogP ≤ 57.71
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

(3-hexadecoxy-2-methoxypropyl) 3-[(2-methylpyridin-1-ium-1-yl)methyl]benzoate
CID 19743933
2-decoxyethyl 3-butylbenzoate
CID 140608717
3-O-(2-ethylbutyl) 1-O-tridecyl benzene-1,3-dicarboxylate
CID 91724448
hexyl 3-(aminomethyl)benzoate
CID 61302496
(2-ethoxy-3-hexadecoxypropyl) 4-(2H-1,3-thiazol-3-ylmethyl)benzoate
CID 57085569
(3-hexadecoxy-2-methoxypropyl) 4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzoate
CID 19743713
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
3-O-(2-ethylbutyl) 1-O-pentyl benzene-1,3-dicarboxylate
CID 91735522
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
3-O-heptan-3-yl 1-O-tridecyl benzene-1,3-dicarboxylate
CID 91724730
3-O-heptan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate
CID 91724744
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919

Frequently Asked Questions

What is the IUPAC name of (3-hexadecoxy-2-methoxypropyl) 3-(2H-pyrazin-1-ylmethyl)benzoate?
The IUPAC name of (3-hexadecoxy-2-methoxypropyl) 3-(2H-pyrazin-1-ylmethyl)benzoate (CID 56975752) is (3-hexadecoxy-2-methoxypropyl) 3-(2H-pyrazin-1-ylmethyl)benzoate.
What is the SMILES notation for (3-hexadecoxy-2-methoxypropyl) 3-(2H-pyrazin-1-ylmethyl)benzoate?
The canonical SMILES for (3-hexadecoxy-2-methoxypropyl) 3-(2H-pyrazin-1-ylmethyl)benzoate is CCCCCCCCCCCCCCCCOCC(COC(=O)c1cccc(CN2C=CN=CC2)c1)OC.
What is the InChIKey of (3-hexadecoxy-2-methoxypropyl) 3-(2H-pyrazin-1-ylmethyl)benzoate?
The InChIKey is AYNKZCHLTRMOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-37-27-31(36-2)28-38-32(35)30-19-17-18-29(25-30)26-34-22-20-33-21-23-34/h17-22,25,31H,3-16,23-24,26-28H2,1-2H3.
What are the key properties of (3-hexadecoxy-2-methoxypropyl) 3-(2H-pyrazin-1-ylmethyl)benzoate?
(3-hexadecoxy-2-methoxypropyl) 3-(2H-pyrazin-1-ylmethyl)benzoate has a molecular weight of 528.78 g/mol, XLogP of 7.71, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hexadecoxy-2-methoxypropyl) 3-(2H-pyrazin-1-ylmethyl)benzoate is sourced from PubChem (CID 56975752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).