4-(4-methoxyphenyl)-2-(oxiran-2-ylmethoxy)-6-phenanthren-2-ylpyridine-3-carbonitrile

C30H22N2O3 — CID 139235574

IUPAC4-(4-methoxyphenyl)-2-(oxiran-2-ylmethoxy)-6-phenanthren-2-ylpyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(-c3ccc4c(ccc5ccccc54)c3)nc(OCC3CO3)c2C#N)cc1
InChIInChI=1S/C30H22N2O3/c1-33-23-11-8-20(9-12-23)27-15-29(32-30(28(27)16-31)35-18-24-17-34-24)22-10-13-26-21(14-22)7-6-19-4-2-3-5-25(19)26/h2-15,24H,17-18H2,1H3
InChIKeyUHGCSVDKGFFDLS-UHFFFAOYSA-N
MW458.52 g/mol
LogP6.38
Rot. Bonds6

About 4-(4-methoxyphenyl)-2-(oxiran-2-ylmethoxy)-6-phenanthren-2-ylpyridine-3-carbonitrile

4-(4-methoxyphenyl)-2-(oxiran-2-ylmethoxy)-6-phenanthren-2-ylpyridine-3-carbonitrile (PubChem CID 139235574) has the molecular formula C30H22N2O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-2-(oxiran-2-ylmethoxy)-6-phenanthren-2-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-2-(oxiran-2-ylmethoxy)-6-phenanthren-2-ylpyridine-3-carbonitrile
PubChem CID139235574
Molecular FormulaC30H22N2O3
Molecular Weight458.52 g/mol
Exact Mass458.16
IUPAC Name4-(4-methoxyphenyl)-2-(oxiran-2-ylmethoxy)-6-phenanthren-2-ylpyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(-c3ccc4c(ccc5ccccc54)c3)nc(OCC3CO3)c2C#N)cc1
InChIInChI=1S/C30H22N2O3/c1-33-23-11-8-20(9-12-23)27-15-29(32-30(28(27)16-31)35-18-24-17-34-24)22-10-13-26-21(14-22)7-6-19-4-2-3-5-25(19)26/h2-15,24H,17-18H2,1H3
InChIKeyUHGCSVDKGFFDLS-UHFFFAOYSA-N
XLogP6.38
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.52
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-2-(oxiran-2-ylmethoxy)-6-phenanthren-2-ylpyridine-3-carbonitrile?
The IUPAC name of 4-(4-methoxyphenyl)-2-(oxiran-2-ylmethoxy)-6-phenanthren-2-ylpyridine-3-carbonitrile (CID 139235574) is 4-(4-methoxyphenyl)-2-(oxiran-2-ylmethoxy)-6-phenanthren-2-ylpyridine-3-carbonitrile.
What is the SMILES notation for 4-(4-methoxyphenyl)-2-(oxiran-2-ylmethoxy)-6-phenanthren-2-ylpyridine-3-carbonitrile?
The canonical SMILES for 4-(4-methoxyphenyl)-2-(oxiran-2-ylmethoxy)-6-phenanthren-2-ylpyridine-3-carbonitrile is COc1ccc(-c2cc(-c3ccc4c(ccc5ccccc54)c3)nc(OCC3CO3)c2C#N)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-2-(oxiran-2-ylmethoxy)-6-phenanthren-2-ylpyridine-3-carbonitrile?
The InChIKey is UHGCSVDKGFFDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N2O3/c1-33-23-11-8-20(9-12-23)27-15-29(32-30(28(27)16-31)35-18-24-17-34-24)22-10-13-26-21(14-22)7-6-19-4-2-3-5-25(19)26/h2-15,24H,17-18H2,1H3.
What are the key properties of 4-(4-methoxyphenyl)-2-(oxiran-2-ylmethoxy)-6-phenanthren-2-ylpyridine-3-carbonitrile?
4-(4-methoxyphenyl)-2-(oxiran-2-ylmethoxy)-6-phenanthren-2-ylpyridine-3-carbonitrile has a molecular weight of 458.52 g/mol, XLogP of 6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-2-(oxiran-2-ylmethoxy)-6-phenanthren-2-ylpyridine-3-carbonitrile is sourced from PubChem (CID 139235574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).