4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-quinolin-8-ylbenzonitrile

C29H21N5O — CID 11430983

IUPAC4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-quinolin-8-ylbenzonitrile
SMILESCn1cncc1C(OCc1ccc(C#N)cc1-c1cccc2cccnc12)c1ccc(C#N)cc1
InChIInChI=1S/C29H21N5O/c1-34-19-32-17-27(34)29(23-10-7-20(15-30)8-11-23)35-18-24-12-9-21(16-31)14-26(24)25-6-2-4-22-5-3-13-33-28(22)25/h2-14,17,19,29H,18H2,1H3
InChIKeyBFCHBQPHWASEBB-UHFFFAOYSA-N
MW455.52 g/mol
LogP5.68
Rot. Bonds6

About 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-quinolin-8-ylbenzonitrile

4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-quinolin-8-ylbenzonitrile (PubChem CID 11430983) has the molecular formula C29H21N5O and a molecular weight of 455.52 g/mol. Its IUPAC name is 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-quinolin-8-ylbenzonitrile.

Molecular Properties

Compound Name4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-quinolin-8-ylbenzonitrile
PubChem CID11430983
Molecular FormulaC29H21N5O
Molecular Weight455.52 g/mol
Exact Mass455.17
IUPAC Name4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-quinolin-8-ylbenzonitrile
SMILESCn1cncc1C(OCc1ccc(C#N)cc1-c1cccc2cccnc12)c1ccc(C#N)cc1
InChIInChI=1S/C29H21N5O/c1-34-19-32-17-27(34)29(23-10-7-20(15-30)8-11-23)35-18-24-12-9-21(16-31)14-26(24)25-6-2-4-22-5-3-13-33-28(22)25/h2-14,17,19,29H,18H2,1H3
InChIKeyBFCHBQPHWASEBB-UHFFFAOYSA-N
XLogP5.68
TPSA87.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.52
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-Chloro-5-(3-chloro-phenyl)-6-[(4-cyano-phenyl)-(3-methyl-3H-imidazol-4-YL)-methoxymethyl]-nicotinonitrile
CID 5287467
4-{[(4-cyanophenyl)methoxy](1-methyl-1H-imidazol-5-yl)methyl}-2-(naphthalen-1-yl)benzonitrile
CID 23646371
4-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-3-(3,5-difluorophenyl)benzonitrile
CID 11224449
4-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-3-(naphthalen-1-yl)benzonitrile
CID 11340002
4-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-3-[3-(methoxymethyl)phenyl]benzonitrile
CID 11453686
6-[(4-Cyano-3-naphthalen-1-yl-phenyl)-(3-methyl-3H-imidazol-4-yl)-methoxymethyl]-nicotinonitrile
CID 9846821
5-[(4-Cyano-phenyl)-(3-methyl-3H-imidazol-4-yl)-methoxymethyl]-6-(3,5-difluoro-phenyl)-pyridine-2-carbonitrile
CID 10138186
5-[(4-Cyano-benzyloxy)-(3-methyl-3H-imidazol-4-yl)-methyl]-2''''-trifluoromethyl-biphenyl-2-carbonitrile
CID 44391941
Darlifarnib
CID 169292289
4-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-3-phenylbenzonitrile
CID 11361710
4-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-3-(4-methylphenyl)benzonitrile
CID 11430037
4-[(4-Cyano-phenyl)-(3-methyl-3H-imidazol-4-yl)-methoxymethyl]-3-phenylethynyl-benzonitrile
CID 9845469

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-quinolin-8-ylbenzonitrile?
The IUPAC name of 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-quinolin-8-ylbenzonitrile (CID 11430983) is 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-quinolin-8-ylbenzonitrile.
What is the SMILES notation for 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-quinolin-8-ylbenzonitrile?
The canonical SMILES for 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-quinolin-8-ylbenzonitrile is Cn1cncc1C(OCc1ccc(C#N)cc1-c1cccc2cccnc12)c1ccc(C#N)cc1.
What is the InChIKey of 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-quinolin-8-ylbenzonitrile?
The InChIKey is BFCHBQPHWASEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N5O/c1-34-19-32-17-27(34)29(23-10-7-20(15-30)8-11-23)35-18-24-12-9-21(16-31)14-26(24)25-6-2-4-22-5-3-13-33-28(22)25/h2-14,17,19,29H,18H2,1H3.
What are the key properties of 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-quinolin-8-ylbenzonitrile?
4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-quinolin-8-ylbenzonitrile has a molecular weight of 455.52 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-quinolin-8-ylbenzonitrile is sourced from PubChem (CID 11430983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).