octan-2-yl 2-(4-octan-2-yloxycarbonyl-2-pyridinyl)pyridine-4-carboxylate

C28H40N2O4 — CID 59288938

IUPACoctan-2-yl 2-(4-octan-2-yloxycarbonyl-2-pyridinyl)pyridine-4-carboxylate
SMILESCCCCCCC(C)OC(=O)c1ccnc(-c2cc(C(=O)OC(C)CCCCCC)ccn2)c1
InChIInChI=1S/C28H40N2O4/c1-5-7-9-11-13-21(3)33-27(31)23-15-17-29-25(19-23)26-20-24(16-18-30-26)28(32)34-22(4)14-12-10-8-6-2/h15-22H,5-14H2,1-4H3
InChIKeyBKJBYZOWXSAAQJ-UHFFFAOYSA-N
MW468.64 g/mol
LogP7.18
Rot. Bonds15

About octan-2-yl 2-(4-octan-2-yloxycarbonyl-2-pyridinyl)pyridine-4-carboxylate

octan-2-yl 2-(4-octan-2-yloxycarbonyl-2-pyridinyl)pyridine-4-carboxylate (PubChem CID 59288938) has the molecular formula C28H40N2O4 and a molecular weight of 468.64 g/mol. Its IUPAC name is octan-2-yl 2-(4-octan-2-yloxycarbonyl-2-pyridinyl)pyridine-4-carboxylate.

Molecular Properties

Compound Nameoctan-2-yl 2-(4-octan-2-yloxycarbonyl-2-pyridinyl)pyridine-4-carboxylate
PubChem CID59288938
Molecular FormulaC28H40N2O4
Molecular Weight468.64 g/mol
Exact Mass468.30
IUPAC Nameoctan-2-yl 2-(4-octan-2-yloxycarbonyl-2-pyridinyl)pyridine-4-carboxylate
SMILESCCCCCCC(C)OC(=O)c1ccnc(-c2cc(C(=O)OC(C)CCCCCC)ccn2)c1
InChIInChI=1S/C28H40N2O4/c1-5-7-9-11-13-21(3)33-27(31)23-15-17-29-25(19-23)26-20-24(16-18-30-26)28(32)34-22(4)14-12-10-8-6-2/h15-22H,5-14H2,1-4H3
InChIKeyBKJBYZOWXSAAQJ-UHFFFAOYSA-N
XLogP7.18
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze octan-2-yl 2-(4-octan-2-yloxycarbonyl-2-pyridinyl)pyridine-4-carboxylate with MolForge

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Related Compounds

bis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate
CID 100928523
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
pentadecan-2-yl 3-methylbenzoate
CID 531573
pentadecan-2-yl 3-fluorobenzoate
CID 579150
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
[(2R)-octan-2-yl] 4-methylbenzoate
CID 15358408
[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 70011621
2-(4-heptoxycarbonyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium
CID 158719684
2-(4-hexoxycarbonyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium
CID 158415577
1-O-heptyl 3-O-hexan-2-yl benzene-1,3-dicarboxylate
CID 91724637
[(2R)-octan-2-yl] 6-hydroxynaphthalene-2-carboxylate
CID 14438423

Frequently Asked Questions

What is the IUPAC name of octan-2-yl 2-(4-octan-2-yloxycarbonyl-2-pyridinyl)pyridine-4-carboxylate?
The IUPAC name of octan-2-yl 2-(4-octan-2-yloxycarbonyl-2-pyridinyl)pyridine-4-carboxylate (CID 59288938) is octan-2-yl 2-(4-octan-2-yloxycarbonyl-2-pyridinyl)pyridine-4-carboxylate.
What is the SMILES notation for octan-2-yl 2-(4-octan-2-yloxycarbonyl-2-pyridinyl)pyridine-4-carboxylate?
The canonical SMILES for octan-2-yl 2-(4-octan-2-yloxycarbonyl-2-pyridinyl)pyridine-4-carboxylate is CCCCCCC(C)OC(=O)c1ccnc(-c2cc(C(=O)OC(C)CCCCCC)ccn2)c1.
What is the InChIKey of octan-2-yl 2-(4-octan-2-yloxycarbonyl-2-pyridinyl)pyridine-4-carboxylate?
The InChIKey is BKJBYZOWXSAAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O4/c1-5-7-9-11-13-21(3)33-27(31)23-15-17-29-25(19-23)26-20-24(16-18-30-26)28(32)34-22(4)14-12-10-8-6-2/h15-22H,5-14H2,1-4H3.
What are the key properties of octan-2-yl 2-(4-octan-2-yloxycarbonyl-2-pyridinyl)pyridine-4-carboxylate?
octan-2-yl 2-(4-octan-2-yloxycarbonyl-2-pyridinyl)pyridine-4-carboxylate has a molecular weight of 468.64 g/mol, XLogP of 7.18, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl 2-(4-octan-2-yloxycarbonyl-2-pyridinyl)pyridine-4-carboxylate is sourced from PubChem (CID 59288938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).