2-[2-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]ethenyl]-6-phenylbenzonitrile

C29H30N2O3 — CID 139558176

IUPAC2-[2-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]ethenyl]-6-phenylbenzonitrile
SMILESCOc1cc(C=Cc2cccc(-c3ccccc3)c2C#N)cc(OC)c1CN1CCCC1CO
InChIInChI=1S/C29H30N2O3/c1-33-28-16-21(17-29(34-2)27(28)19-31-15-7-11-24(31)20-32)13-14-23-10-6-12-25(26(23)18-30)22-8-4-3-5-9-22/h3-6,8-10,12-14,16-17,24,32H,7,11,15,19-20H2,1-2H3
InChIKeyNPOXTABWEBJZQZ-UHFFFAOYSA-N
MW454.57 g/mol
LogP5.37
Rot. Bonds8

About 2-[2-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]ethenyl]-6-phenylbenzonitrile

2-[2-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]ethenyl]-6-phenylbenzonitrile (PubChem CID 139558176) has the molecular formula C29H30N2O3 and a molecular weight of 454.57 g/mol. Its IUPAC name is 2-[2-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]ethenyl]-6-phenylbenzonitrile.

Molecular Properties

Compound Name2-[2-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]ethenyl]-6-phenylbenzonitrile
PubChem CID139558176
Molecular FormulaC29H30N2O3
Molecular Weight454.57 g/mol
Exact Mass454.23
IUPAC Name2-[2-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]ethenyl]-6-phenylbenzonitrile
SMILESCOc1cc(C=Cc2cccc(-c3ccccc3)c2C#N)cc(OC)c1CN1CCCC1CO
InChIInChI=1S/C29H30N2O3/c1-33-28-16-21(17-29(34-2)27(28)19-31-15-7-11-24(31)20-32)13-14-23-10-6-12-25(26(23)18-30)22-8-4-3-5-9-22/h3-6,8-10,12-14,16-17,24,32H,7,11,15,19-20H2,1-2H3
InChIKeyNPOXTABWEBJZQZ-UHFFFAOYSA-N
XLogP5.37
TPSA65.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-6-phenylbenzonitrile;cyclopentylmethanol;2,6-dibromobenzonitrile;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[(E)-2-(4-formyl-3,5-dimethoxyphenyl)ethenyl]-6-phenylbenzonitrile;2-[(E)-2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]ethenyl]-6-phenylbenzonitrile;palladium;phenylboronic acid;2-phenyl-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzonitrile;bis(tritert-butylphosphane)
CID 157435960
1-[[5-chloro-4-[2-(2-cyano-3-phenylphenyl)ethenyl]-2-methoxyphenyl]methyl]piperidine-2-carboxylic acid
CID 175223553
(2S)-1-[[2-(cyanomethoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 167005474
(2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-(methoxymethyl)-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 167005268
(2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methyl-2-propan-2-ylphenyl]methyl]piperidine-2-carboxylic acid
CID 177068526
2-ethyl-1,3-dimethoxy-5-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]benzene
CID 145435822
[(2S)-1-[[3-[3-(dihydroxyamino)phenyl]-4-methoxyphenyl]methyl]pyrrolidin-2-yl]methanol
CID 91315715
[(2R)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 40542884
5-[[2-(hydroxymethyl)azepan-1-yl]methyl]-2-methoxybenzonitrile
CID 116634766
(2S)-1-[[2-(4-cyanobutoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 167005548
2-[(E)-2-[2-[(2-formylpiperidin-1-yl)methyl]-5-prop-2-ynoxyphenyl]ethenyl]-6-phenylbenzonitrile
CID 170293069
2-[(E)-2-[5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-6-phenylbenzonitrile
CID 167005433

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]ethenyl]-6-phenylbenzonitrile?
The IUPAC name of 2-[2-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]ethenyl]-6-phenylbenzonitrile (CID 139558176) is 2-[2-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]ethenyl]-6-phenylbenzonitrile.
What is the SMILES notation for 2-[2-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]ethenyl]-6-phenylbenzonitrile?
The canonical SMILES for 2-[2-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]ethenyl]-6-phenylbenzonitrile is COc1cc(C=Cc2cccc(-c3ccccc3)c2C#N)cc(OC)c1CN1CCCC1CO.
What is the InChIKey of 2-[2-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]ethenyl]-6-phenylbenzonitrile?
The InChIKey is NPOXTABWEBJZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O3/c1-33-28-16-21(17-29(34-2)27(28)19-31-15-7-11-24(31)20-32)13-14-23-10-6-12-25(26(23)18-30)22-8-4-3-5-9-22/h3-6,8-10,12-14,16-17,24,32H,7,11,15,19-20H2,1-2H3.
What are the key properties of 2-[2-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]ethenyl]-6-phenylbenzonitrile?
2-[2-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]ethenyl]-6-phenylbenzonitrile has a molecular weight of 454.57 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]ethenyl]-6-phenylbenzonitrile is sourced from PubChem (CID 139558176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).