(Z)-3-(3-iodo-4-phenoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile

C20H13IN2O — CID 10070969

IUPAC(Z)-3-(3-iodo-4-phenoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Oc2ccccc2)c(I)c1)c1ccccn1
InChIInChI=1S/C20H13IN2O/c21-18-13-15(12-16(14-22)19-8-4-5-11-23-19)9-10-20(18)24-17-6-2-1-3-7-17/h1-13H/b16-12+
InChIKeyBQWIFXVHBXNNOI-FOWTUZBSSA-N
MW424.24 g/mol
LogP5.54
Rot. Bonds4

About (Z)-3-(3-iodo-4-phenoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile

(Z)-3-(3-iodo-4-phenoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile (PubChem CID 10070969) has the molecular formula C20H13IN2O and a molecular weight of 424.24 g/mol. Its IUPAC name is (Z)-3-(3-iodo-4-phenoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3-iodo-4-phenoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
PubChem CID10070969
Molecular FormulaC20H13IN2O
Molecular Weight424.24 g/mol
Exact Mass424.01
IUPAC Name(Z)-3-(3-iodo-4-phenoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Oc2ccccc2)c(I)c1)c1ccccn1
InChIInChI=1S/C20H13IN2O/c21-18-13-15(12-16(14-22)19-8-4-5-11-23-19)9-10-20(18)24-17-6-2-1-3-7-17/h1-13H/b16-12+
InChIKeyBQWIFXVHBXNNOI-FOWTUZBSSA-N
XLogP5.54
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.24
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-iodo-4-phenoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile?
The IUPAC name of (Z)-3-(3-iodo-4-phenoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile (CID 10070969) is (Z)-3-(3-iodo-4-phenoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3-iodo-4-phenoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile?
The canonical SMILES for (Z)-3-(3-iodo-4-phenoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile is N#C/C(=C\c1ccc(Oc2ccccc2)c(I)c1)c1ccccn1.
What is the InChIKey of (Z)-3-(3-iodo-4-phenoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile?
The InChIKey is BQWIFXVHBXNNOI-FOWTUZBSSA-N. The full InChI is InChI=1S/C20H13IN2O/c21-18-13-15(12-16(14-22)19-8-4-5-11-23-19)9-10-20(18)24-17-6-2-1-3-7-17/h1-13H/b16-12+.
What are the key properties of (Z)-3-(3-iodo-4-phenoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile?
(Z)-3-(3-iodo-4-phenoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile has a molecular weight of 424.24 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-iodo-4-phenoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile is sourced from PubChem (CID 10070969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).