(2R,3E)-3-ethenyl-1-(5-phenyl-2-pyridinyl)-2-(tetrazol-1-ylmethyl)hexa-3,5-dien-2-ol

C21H21N5O — CID 139469189

IUPAC(2R,3E)-3-ethenyl-1-(5-phenyl-2-pyridinyl)-2-(tetrazol-1-ylmethyl)hexa-3,5-dien-2-ol
SMILESC=C/C=C(\C=C)[C@](O)(Cc1ccc(-c2ccccc2)cn1)Cn1cnnn1
InChIInChI=1S/C21H21N5O/c1-3-8-19(4-2)21(27,15-26-16-23-24-25-26)13-20-12-11-18(14-22-20)17-9-6-5-7-10-17/h3-12,14,16,27H,1-2,13,15H2/b19-8+/t21-/m0/s1
InChIKeyGWXSOKTXVUTGBY-ILFJLPAMSA-N
MW359.43 g/mol
LogP3.01
Rot. Bonds8

About (2R,3E)-3-ethenyl-1-(5-phenyl-2-pyridinyl)-2-(tetrazol-1-ylmethyl)hexa-3,5-dien-2-ol

(2R,3E)-3-ethenyl-1-(5-phenyl-2-pyridinyl)-2-(tetrazol-1-ylmethyl)hexa-3,5-dien-2-ol (PubChem CID 139469189) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is (2R,3E)-3-ethenyl-1-(5-phenyl-2-pyridinyl)-2-(tetrazol-1-ylmethyl)hexa-3,5-dien-2-ol.

Molecular Properties

Compound Name(2R,3E)-3-ethenyl-1-(5-phenyl-2-pyridinyl)-2-(tetrazol-1-ylmethyl)hexa-3,5-dien-2-ol
PubChem CID139469189
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name(2R,3E)-3-ethenyl-1-(5-phenyl-2-pyridinyl)-2-(tetrazol-1-ylmethyl)hexa-3,5-dien-2-ol
SMILESC=C/C=C(\C=C)[C@](O)(Cc1ccc(-c2ccccc2)cn1)Cn1cnnn1
InChIInChI=1S/C21H21N5O/c1-3-8-19(4-2)21(27,15-26-16-23-24-25-26)13-20-12-11-18(14-22-20)17-9-6-5-7-10-17/h3-12,14,16,27H,1-2,13,15H2/b19-8+/t21-/m0/s1
InChIKeyGWXSOKTXVUTGBY-ILFJLPAMSA-N
XLogP3.01
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3E)-3-ethenyl-1-(5-phenyl-2-pyridinyl)-2-(tetrazol-1-ylmethyl)hexa-3,5-dien-2-ol?
The IUPAC name of (2R,3E)-3-ethenyl-1-(5-phenyl-2-pyridinyl)-2-(tetrazol-1-ylmethyl)hexa-3,5-dien-2-ol (CID 139469189) is (2R,3E)-3-ethenyl-1-(5-phenyl-2-pyridinyl)-2-(tetrazol-1-ylmethyl)hexa-3,5-dien-2-ol.
What is the SMILES notation for (2R,3E)-3-ethenyl-1-(5-phenyl-2-pyridinyl)-2-(tetrazol-1-ylmethyl)hexa-3,5-dien-2-ol?
The canonical SMILES for (2R,3E)-3-ethenyl-1-(5-phenyl-2-pyridinyl)-2-(tetrazol-1-ylmethyl)hexa-3,5-dien-2-ol is C=C/C=C(\C=C)[C@](O)(Cc1ccc(-c2ccccc2)cn1)Cn1cnnn1.
What is the InChIKey of (2R,3E)-3-ethenyl-1-(5-phenyl-2-pyridinyl)-2-(tetrazol-1-ylmethyl)hexa-3,5-dien-2-ol?
The InChIKey is GWXSOKTXVUTGBY-ILFJLPAMSA-N. The full InChI is InChI=1S/C21H21N5O/c1-3-8-19(4-2)21(27,15-26-16-23-24-25-26)13-20-12-11-18(14-22-20)17-9-6-5-7-10-17/h3-12,14,16,27H,1-2,13,15H2/b19-8+/t21-/m0/s1.
What are the key properties of (2R,3E)-3-ethenyl-1-(5-phenyl-2-pyridinyl)-2-(tetrazol-1-ylmethyl)hexa-3,5-dien-2-ol?
(2R,3E)-3-ethenyl-1-(5-phenyl-2-pyridinyl)-2-(tetrazol-1-ylmethyl)hexa-3,5-dien-2-ol has a molecular weight of 359.43 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3E)-3-ethenyl-1-(5-phenyl-2-pyridinyl)-2-(tetrazol-1-ylmethyl)hexa-3,5-dien-2-ol is sourced from PubChem (CID 139469189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).