2-(4-hydroxybutoxy)-4-(4-methoxyphenyl)-6-phenanthren-2-ylpyridine-3-carbonitrile

C31H26N2O3 — CID 139235559

IUPAC2-(4-hydroxybutoxy)-4-(4-methoxyphenyl)-6-phenanthren-2-ylpyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(-c3ccc4c(ccc5ccccc54)c3)nc(OCCCCO)c2C#N)cc1
InChIInChI=1S/C31H26N2O3/c1-35-25-13-10-22(11-14-25)28-19-30(33-31(29(28)20-32)36-17-5-4-16-34)24-12-15-27-23(18-24)9-8-21-6-2-3-7-26(21)27/h2-3,6-15,18-19,34H,4-5,16-17H2,1H3
InChIKeyDYXDIFSJHSHFMM-UHFFFAOYSA-N
MW474.56 g/mol
LogP6.75
Rot. Bonds8

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

2-(4-hydroxybutoxy)-4-(4-methoxyphenyl)-6-phenanthren-2-ylpyridine-3-carbonitrile (PubChem CID 139235559) has the molecular formula C31H26N2O3 and a molecular weight of 474.56 g/mol. Its IUPAC name is 2-(4-hydroxybutoxy)-4-(4-methoxyphenyl)-6-phenanthren-2-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(4-hydroxybutoxy)-4-(4-methoxyphenyl)-6-phenanthren-2-ylpyridine-3-carbonitrile
PubChem CID139235559
Molecular FormulaC31H26N2O3
Molecular Weight474.56 g/mol
Exact Mass474.19
IUPAC Name2-(4-hydroxybutoxy)-4-(4-methoxyphenyl)-6-phenanthren-2-ylpyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(-c3ccc4c(ccc5ccccc54)c3)nc(OCCCCO)c2C#N)cc1
InChIInChI=1S/C31H26N2O3/c1-35-25-13-10-22(11-14-25)28-19-30(33-31(29(28)20-32)36-17-5-4-16-34)24-12-15-27-23(18-24)9-8-21-6-2-3-7-26(21)27/h2-3,6-15,18-19,34H,4-5,16-17H2,1H3
InChIKeyDYXDIFSJHSHFMM-UHFFFAOYSA-N
XLogP6.75
TPSA75.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-(4-methoxyphenyl)-2-(oxiran-2-ylmethoxy)-6-phenanthren-2-ylpyridine-3-carbonitrile
CID 139235574
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-cyano-4-(4-methoxyphenyl)-6-phenanthren-2-yl-2-pyridinyl]oxy]oxan-2-yl]methyl acetate
CID 139235567
2-[[3-cyano-6-phenanthren-2-yl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxymethoxy]ethyl acetate
CID 139235579
4,6-bis(4-methoxyphenyl)-2-phenylpyridine-3-carbonitrile
CID 12575125
2-(1H-indol-3-yl)-4,6-bis(4-methoxyphenyl)pyridine-3-carbonitrile
CID 71481907
2-methoxy-4-naphthalen-1-yl-6-phenylpyridine-3-carbonitrile
CID 14066095
6-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-2-methoxy-4-(4-methoxyphenyl)pyridine-3-carbonitrile
CID 137178260
6-(4-bromophenyl)-2-ethoxy-4-phenylpyridine-3-carbonitrile
CID 3112245
2,6-bis(1H-indol-3-yl)-4-(4-methoxyphenyl)pyridine-3-carbonitrile
CID 171396109
4-[4-[3-cyano-6-(furan-2-yl)-2-methoxy-4-pyridinyl]phenyl]-6-(furan-2-yl)-2-methoxypyridine-3-carbonitrile
CID 14950543
2-amino-6-(4-ethoxyphenyl)-4-(4-methoxyphenyl)pyridine-3-carbonitrile
CID 5259045
4-(3-chlorophenyl)-2-ethoxy-6-(3-methoxyphenyl)pyridine-3-carbonitrile
CID 4096252

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxybutoxy)-4-(4-methoxyphenyl)-6-phenanthren-2-ylpyridine-3-carbonitrile?
The IUPAC name of 2-(4-hydroxybutoxy)-4-(4-methoxyphenyl)-6-phenanthren-2-ylpyridine-3-carbonitrile (CID 139235559) is 2-(4-hydroxybutoxy)-4-(4-methoxyphenyl)-6-phenanthren-2-ylpyridine-3-carbonitrile.
What is the SMILES notation for 2-(4-hydroxybutoxy)-4-(4-methoxyphenyl)-6-phenanthren-2-ylpyridine-3-carbonitrile?
The canonical SMILES for 2-(4-hydroxybutoxy)-4-(4-methoxyphenyl)-6-phenanthren-2-ylpyridine-3-carbonitrile is COc1ccc(-c2cc(-c3ccc4c(ccc5ccccc54)c3)nc(OCCCCO)c2C#N)cc1.
What is the InChIKey of 2-(4-hydroxybutoxy)-4-(4-methoxyphenyl)-6-phenanthren-2-ylpyridine-3-carbonitrile?
The InChIKey is DYXDIFSJHSHFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O3/c1-35-25-13-10-22(11-14-25)28-19-30(33-31(29(28)20-32)36-17-5-4-16-34)24-12-15-27-23(18-24)9-8-21-6-2-3-7-26(21)27/h2-3,6-15,18-19,34H,4-5,16-17H2,1H3.
What are the key properties of 2-(4-hydroxybutoxy)-4-(4-methoxyphenyl)-6-phenanthren-2-ylpyridine-3-carbonitrile?
2-(4-hydroxybutoxy)-4-(4-methoxyphenyl)-6-phenanthren-2-ylpyridine-3-carbonitrile has a molecular weight of 474.56 g/mol, XLogP of 6.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxybutoxy)-4-(4-methoxyphenyl)-6-phenanthren-2-ylpyridine-3-carbonitrile is sourced from PubChem (CID 139235559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).