3-[[5-formyl-2-[2-(2-methyl-3-phenylphenyl)acetyl]-4-pyridinyl]oxymethyl]benzonitrile

C29H22N2O3 — CID 161048194

IUPAC3-[[5-formyl-2-[2-(2-methyl-3-phenylphenyl)acetyl]-4-pyridinyl]oxymethyl]benzonitrile
SMILESCc1c(CC(=O)c2cc(OCc3cccc(C#N)c3)c(C=O)cn2)cccc1-c1ccccc1
InChIInChI=1S/C29H22N2O3/c1-20-24(11-6-12-26(20)23-9-3-2-4-10-23)14-28(33)27-15-29(25(18-32)17-31-27)34-19-22-8-5-7-21(13-22)16-30/h2-13,15,17-18H,14,19H2,1H3
InChIKeyUBTXBKMVZBXEPT-UHFFFAOYSA-N
MW446.51 g/mol
LogP5.75
Rot. Bonds8

About 3-[[5-formyl-2-[2-(2-methyl-3-phenylphenyl)acetyl]-4-pyridinyl]oxymethyl]benzonitrile

3-[[5-formyl-2-[2-(2-methyl-3-phenylphenyl)acetyl]-4-pyridinyl]oxymethyl]benzonitrile (PubChem CID 161048194) has the molecular formula C29H22N2O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 3-[[5-formyl-2-[2-(2-methyl-3-phenylphenyl)acetyl]-4-pyridinyl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name3-[[5-formyl-2-[2-(2-methyl-3-phenylphenyl)acetyl]-4-pyridinyl]oxymethyl]benzonitrile
PubChem CID161048194
Molecular FormulaC29H22N2O3
Molecular Weight446.51 g/mol
Exact Mass446.16
IUPAC Name3-[[5-formyl-2-[2-(2-methyl-3-phenylphenyl)acetyl]-4-pyridinyl]oxymethyl]benzonitrile
SMILESCc1c(CC(=O)c2cc(OCc3cccc(C#N)c3)c(C=O)cn2)cccc1-c1ccccc1
InChIInChI=1S/C29H22N2O3/c1-20-24(11-6-12-26(20)23-9-3-2-4-10-23)14-28(33)27-15-29(25(18-32)17-31-27)34-19-22-8-5-7-21(13-22)16-30/h2-13,15,17-18H,14,19H2,1H3
InChIKeyUBTXBKMVZBXEPT-UHFFFAOYSA-N
XLogP5.75
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[5-[(2-bromo-3-phenylphenyl)methoxy]-4-chloro-2-formylphenoxy]methyl]benzonitrile
CID 138488047
methyl 7-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]heptanoate
CID 175168684
3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methylamino]-2-formylphenoxy]methyl]benzonitrile
CID 166973551
2-[2-(2-methyl-3-phenylphenyl)acetyl]pyridine-4-carbaldehyde
CID 162109496
3-[[4-[(4-acetylpiperazin-1-yl)methyl]-6-[(2-methyl-3-phenylphenyl)methoxy]-1,3,5-triazin-2-yl]oxymethyl]benzonitrile
CID 166544478
3-[(5-bromo-2-formyl-4-methylphenoxy)methyl]benzonitrile
CID 166973593
5-[[[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]methyl]pyridine-3-carbonitrile
CID 135361777
methyl (2S)-2-[[2-(3-cyanophenyl)acetyl]amino]-3-[3-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]propanoate
CID 164575777
[4-[[(2S)-2-amino-3-hydroxypropanoyl]oxymethyl]-2-[(3-cyanophenyl)methoxy]phenyl] 2-methyl-3-phenylbenzoate
CID 175506932
3-[[2-[1-(2-hydroxyethyl)-4,5-dihydroimidazol-2-yl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzonitrile
CID 139537149
3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formyl-3-methylphenoxy]methyl]benzonitrile
CID 118434950
2-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 118434828

Frequently Asked Questions

What is the IUPAC name of 3-[[5-formyl-2-[2-(2-methyl-3-phenylphenyl)acetyl]-4-pyridinyl]oxymethyl]benzonitrile?
The IUPAC name of 3-[[5-formyl-2-[2-(2-methyl-3-phenylphenyl)acetyl]-4-pyridinyl]oxymethyl]benzonitrile (CID 161048194) is 3-[[5-formyl-2-[2-(2-methyl-3-phenylphenyl)acetyl]-4-pyridinyl]oxymethyl]benzonitrile.
What is the SMILES notation for 3-[[5-formyl-2-[2-(2-methyl-3-phenylphenyl)acetyl]-4-pyridinyl]oxymethyl]benzonitrile?
The canonical SMILES for 3-[[5-formyl-2-[2-(2-methyl-3-phenylphenyl)acetyl]-4-pyridinyl]oxymethyl]benzonitrile is Cc1c(CC(=O)c2cc(OCc3cccc(C#N)c3)c(C=O)cn2)cccc1-c1ccccc1.
What is the InChIKey of 3-[[5-formyl-2-[2-(2-methyl-3-phenylphenyl)acetyl]-4-pyridinyl]oxymethyl]benzonitrile?
The InChIKey is UBTXBKMVZBXEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O3/c1-20-24(11-6-12-26(20)23-9-3-2-4-10-23)14-28(33)27-15-29(25(18-32)17-31-27)34-19-22-8-5-7-21(13-22)16-30/h2-13,15,17-18H,14,19H2,1H3.
What are the key properties of 3-[[5-formyl-2-[2-(2-methyl-3-phenylphenyl)acetyl]-4-pyridinyl]oxymethyl]benzonitrile?
3-[[5-formyl-2-[2-(2-methyl-3-phenylphenyl)acetyl]-4-pyridinyl]oxymethyl]benzonitrile has a molecular weight of 446.51 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-formyl-2-[2-(2-methyl-3-phenylphenyl)acetyl]-4-pyridinyl]oxymethyl]benzonitrile is sourced from PubChem (CID 161048194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).