3-[5-[1-(diphenoxyphosphorylmethylamino)-4-(4-methylphenyl)but-3-ynyl]tetrazol-1-yl]propanenitrile

C28H27N6O3P — CID 10815946

IUPAC3-[5-[1-(diphenoxyphosphorylmethylamino)-4-(4-methylphenyl)but-3-ynyl]tetrazol-1-yl]propanenitrile
SMILESCc1ccc(C#CCC(NCP(=O)(Oc2ccccc2)Oc2ccccc2)c2nnnn2CCC#N)cc1
InChIInChI=1S/C28H27N6O3P/c1-23-16-18-24(19-17-23)10-8-15-27(28-31-32-33-34(28)21-9-20-29)30-22-38(35,36-25-11-4-2-5-12-25)37-26-13-6-3-7-14-26/h2-7,11-14,16-19,27,30H,9,15,21-22H2,1H3
InChIKeyZFQFVDJVQQUAIX-UHFFFAOYSA-N
MW526.54 g/mol
LogP5.28
Rot. Bonds11

About 3-[5-[1-(diphenoxyphosphorylmethylamino)-4-(4-methylphenyl)but-3-ynyl]tetrazol-1-yl]propanenitrile

3-[5-[1-(diphenoxyphosphorylmethylamino)-4-(4-methylphenyl)but-3-ynyl]tetrazol-1-yl]propanenitrile (PubChem CID 10815946) has the molecular formula C28H27N6O3P and a molecular weight of 526.54 g/mol. Its IUPAC name is 3-[5-[1-(diphenoxyphosphorylmethylamino)-4-(4-methylphenyl)but-3-ynyl]tetrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[5-[1-(diphenoxyphosphorylmethylamino)-4-(4-methylphenyl)but-3-ynyl]tetrazol-1-yl]propanenitrile
PubChem CID10815946
Molecular FormulaC28H27N6O3P
Molecular Weight526.54 g/mol
Exact Mass526.19
IUPAC Name3-[5-[1-(diphenoxyphosphorylmethylamino)-4-(4-methylphenyl)but-3-ynyl]tetrazol-1-yl]propanenitrile
SMILESCc1ccc(C#CCC(NCP(=O)(Oc2ccccc2)Oc2ccccc2)c2nnnn2CCC#N)cc1
InChIInChI=1S/C28H27N6O3P/c1-23-16-18-24(19-17-23)10-8-15-27(28-31-32-33-34(28)21-9-20-29)30-22-38(35,36-25-11-4-2-5-12-25)37-26-13-6-3-7-14-26/h2-7,11-14,16-19,27,30H,9,15,21-22H2,1H3
InChIKeyZFQFVDJVQQUAIX-UHFFFAOYSA-N
XLogP5.28
TPSA114.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.54
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-(diphenoxyphosphorylmethylamino)-4-(4-methylphenyl)but-3-ynyl]tetrazol-1-yl]propanenitrile?
The IUPAC name of 3-[5-[1-(diphenoxyphosphorylmethylamino)-4-(4-methylphenyl)but-3-ynyl]tetrazol-1-yl]propanenitrile (CID 10815946) is 3-[5-[1-(diphenoxyphosphorylmethylamino)-4-(4-methylphenyl)but-3-ynyl]tetrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[5-[1-(diphenoxyphosphorylmethylamino)-4-(4-methylphenyl)but-3-ynyl]tetrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[5-[1-(diphenoxyphosphorylmethylamino)-4-(4-methylphenyl)but-3-ynyl]tetrazol-1-yl]propanenitrile is Cc1ccc(C#CCC(NCP(=O)(Oc2ccccc2)Oc2ccccc2)c2nnnn2CCC#N)cc1.
What is the InChIKey of 3-[5-[1-(diphenoxyphosphorylmethylamino)-4-(4-methylphenyl)but-3-ynyl]tetrazol-1-yl]propanenitrile?
The InChIKey is ZFQFVDJVQQUAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N6O3P/c1-23-16-18-24(19-17-23)10-8-15-27(28-31-32-33-34(28)21-9-20-29)30-22-38(35,36-25-11-4-2-5-12-25)37-26-13-6-3-7-14-26/h2-7,11-14,16-19,27,30H,9,15,21-22H2,1H3.
What are the key properties of 3-[5-[1-(diphenoxyphosphorylmethylamino)-4-(4-methylphenyl)but-3-ynyl]tetrazol-1-yl]propanenitrile?
3-[5-[1-(diphenoxyphosphorylmethylamino)-4-(4-methylphenyl)but-3-ynyl]tetrazol-1-yl]propanenitrile has a molecular weight of 526.54 g/mol, XLogP of 5.28, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-(diphenoxyphosphorylmethylamino)-4-(4-methylphenyl)but-3-ynyl]tetrazol-1-yl]propanenitrile is sourced from PubChem (CID 10815946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).