[2-[4-formyloxy-6-[4-[(E)-2-(3-methoxy-5-methylphenyl)ethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate

C27H21N3O5 — CID 126726102

IUPAC[2-[4-formyloxy-6-[4-[(E)-2-(3-methoxy-5-methylphenyl)ethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate
SMILESCOc1cc(C)cc(/C=C/c2ccnc(-c3cc(OC=O)cc(-c4cc(OC=O)ccn4)n3)c2)c1
InChIInChI=1S/C27H21N3O5/c1-18-9-20(11-22(10-18)33-2)4-3-19-5-7-28-24(12-19)26-14-23(35-17-32)15-27(30-26)25-13-21(34-16-31)6-8-29-25/h3-17H,1-2H3/b4-3+
InChIKeyKBOJEXNCXMBSTO-ONEGZZNKSA-N
MW467.48 g/mol
LogP4.76
Rot. Bonds9

About [2-[4-formyloxy-6-[4-[(E)-2-(3-methoxy-5-methylphenyl)ethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate

[2-[4-formyloxy-6-[4-[(E)-2-(3-methoxy-5-methylphenyl)ethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate (PubChem CID 126726102) has the molecular formula C27H21N3O5 and a molecular weight of 467.48 g/mol. Its IUPAC name is [2-[4-formyloxy-6-[4-[(E)-2-(3-methoxy-5-methylphenyl)ethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate.

Molecular Properties

Compound Name[2-[4-formyloxy-6-[4-[(E)-2-(3-methoxy-5-methylphenyl)ethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate
PubChem CID126726102
Molecular FormulaC27H21N3O5
Molecular Weight467.48 g/mol
Exact Mass467.15
IUPAC Name[2-[4-formyloxy-6-[4-[(E)-2-(3-methoxy-5-methylphenyl)ethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate
SMILESCOc1cc(C)cc(/C=C/c2ccnc(-c3cc(OC=O)cc(-c4cc(OC=O)ccn4)n3)c2)c1
InChIInChI=1S/C27H21N3O5/c1-18-9-20(11-22(10-18)33-2)4-3-19-5-7-28-24(12-19)26-14-23(35-17-32)15-27(30-26)25-13-21(34-16-31)6-8-29-25/h3-17H,1-2H3/b4-3+
InChIKeyKBOJEXNCXMBSTO-ONEGZZNKSA-N
XLogP4.76
TPSA100.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-formyloxy-6-[4-[(E)-2-(3-methoxy-5-methylphenyl)ethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate?
The IUPAC name of [2-[4-formyloxy-6-[4-[(E)-2-(3-methoxy-5-methylphenyl)ethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate (CID 126726102) is [2-[4-formyloxy-6-[4-[(E)-2-(3-methoxy-5-methylphenyl)ethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate.
What is the SMILES notation for [2-[4-formyloxy-6-[4-[(E)-2-(3-methoxy-5-methylphenyl)ethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate?
The canonical SMILES for [2-[4-formyloxy-6-[4-[(E)-2-(3-methoxy-5-methylphenyl)ethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate is COc1cc(C)cc(/C=C/c2ccnc(-c3cc(OC=O)cc(-c4cc(OC=O)ccn4)n3)c2)c1.
What is the InChIKey of [2-[4-formyloxy-6-[4-[(E)-2-(3-methoxy-5-methylphenyl)ethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate?
The InChIKey is KBOJEXNCXMBSTO-ONEGZZNKSA-N. The full InChI is InChI=1S/C27H21N3O5/c1-18-9-20(11-22(10-18)33-2)4-3-19-5-7-28-24(12-19)26-14-23(35-17-32)15-27(30-26)25-13-21(34-16-31)6-8-29-25/h3-17H,1-2H3/b4-3+.
What are the key properties of [2-[4-formyloxy-6-[4-[(E)-2-(3-methoxy-5-methylphenyl)ethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate?
[2-[4-formyloxy-6-[4-[(E)-2-(3-methoxy-5-methylphenyl)ethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate has a molecular weight of 467.48 g/mol, XLogP of 4.76, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-formyloxy-6-[4-[(E)-2-(3-methoxy-5-methylphenyl)ethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate is sourced from PubChem (CID 126726102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).