2-[5-[(E)-2-[4-(4-azidobutoxy)phenyl]ethenyl]-2-pyridinyl]-5-methylpyridine

C23H23N5O — CID 71485563

IUPAC2-[5-[(E)-2-[4-(4-azidobutoxy)phenyl]ethenyl]-2-pyridinyl]-5-methylpyridine
SMILESCc1ccc(-c2ccc(/C=C/c3ccc(OCCCCN=[N+]=[N-])cc3)cn2)nc1
InChIInChI=1S/C23H23N5O/c1-18-4-12-22(25-16-18)23-13-9-20(17-26-23)6-5-19-7-10-21(11-8-19)29-15-3-2-14-27-28-24/h4-13,16-17H,2-3,14-15H2,1H3/b6-5+
InChIKeyDIBFLWSDSWSKPA-AATRIKPKSA-N
MW385.47 g/mol
LogP6.09
Rot. Bonds9

About 2-[5-[(E)-2-[4-(4-azidobutoxy)phenyl]ethenyl]-2-pyridinyl]-5-methylpyridine

2-[5-[(E)-2-[4-(4-azidobutoxy)phenyl]ethenyl]-2-pyridinyl]-5-methylpyridine (PubChem CID 71485563) has the molecular formula C23H23N5O and a molecular weight of 385.47 g/mol. Its IUPAC name is 2-[5-[(E)-2-[4-(4-azidobutoxy)phenyl]ethenyl]-2-pyridinyl]-5-methylpyridine.

Molecular Properties

Compound Name2-[5-[(E)-2-[4-(4-azidobutoxy)phenyl]ethenyl]-2-pyridinyl]-5-methylpyridine
PubChem CID71485563
Molecular FormulaC23H23N5O
Molecular Weight385.47 g/mol
Exact Mass385.19
IUPAC Name2-[5-[(E)-2-[4-(4-azidobutoxy)phenyl]ethenyl]-2-pyridinyl]-5-methylpyridine
SMILESCc1ccc(-c2ccc(/C=C/c3ccc(OCCCCN=[N+]=[N-])cc3)cn2)nc1
InChIInChI=1S/C23H23N5O/c1-18-4-12-22(25-16-18)23-13-9-20(17-26-23)6-5-19-7-10-21(11-8-19)29-15-3-2-14-27-28-24/h4-13,16-17H,2-3,14-15H2,1H3/b6-5+
InChIKeyDIBFLWSDSWSKPA-AATRIKPKSA-N
XLogP6.09
TPSA83.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.47
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(E)-2-[4-(4-azidobutoxy)phenyl]ethenyl]-2-pyridinyl]-5-methylpyridine?
The IUPAC name of 2-[5-[(E)-2-[4-(4-azidobutoxy)phenyl]ethenyl]-2-pyridinyl]-5-methylpyridine (CID 71485563) is 2-[5-[(E)-2-[4-(4-azidobutoxy)phenyl]ethenyl]-2-pyridinyl]-5-methylpyridine.
What is the SMILES notation for 2-[5-[(E)-2-[4-(4-azidobutoxy)phenyl]ethenyl]-2-pyridinyl]-5-methylpyridine?
The canonical SMILES for 2-[5-[(E)-2-[4-(4-azidobutoxy)phenyl]ethenyl]-2-pyridinyl]-5-methylpyridine is Cc1ccc(-c2ccc(/C=C/c3ccc(OCCCCN=[N+]=[N-])cc3)cn2)nc1.
What is the InChIKey of 2-[5-[(E)-2-[4-(4-azidobutoxy)phenyl]ethenyl]-2-pyridinyl]-5-methylpyridine?
The InChIKey is DIBFLWSDSWSKPA-AATRIKPKSA-N. The full InChI is InChI=1S/C23H23N5O/c1-18-4-12-22(25-16-18)23-13-9-20(17-26-23)6-5-19-7-10-21(11-8-19)29-15-3-2-14-27-28-24/h4-13,16-17H,2-3,14-15H2,1H3/b6-5+.
What are the key properties of 2-[5-[(E)-2-[4-(4-azidobutoxy)phenyl]ethenyl]-2-pyridinyl]-5-methylpyridine?
2-[5-[(E)-2-[4-(4-azidobutoxy)phenyl]ethenyl]-2-pyridinyl]-5-methylpyridine has a molecular weight of 385.47 g/mol, XLogP of 6.09, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(E)-2-[4-(4-azidobutoxy)phenyl]ethenyl]-2-pyridinyl]-5-methylpyridine is sourced from PubChem (CID 71485563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).