4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-naphthalen-1-ylbenzonitrile

C30H22N4O — CID 11340002

IUPAC4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-naphthalen-1-ylbenzonitrile
SMILESCn1cncc1C(OCc1ccc(C#N)cc1-c1cccc2ccccc12)c1ccc(C#N)cc1
InChIInChI=1S/C30H22N4O/c1-34-20-33-18-29(34)30(24-12-9-21(16-31)10-13-24)35-19-25-14-11-22(17-32)15-28(25)27-8-4-6-23-5-2-3-7-26(23)27/h2-15,18,20,30H,19H2,1H3
InChIKeyVHFURXMPOXMFQR-UHFFFAOYSA-N
MW454.53 g/mol
LogP6.29
Rot. Bonds6

About 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-naphthalen-1-ylbenzonitrile

4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-naphthalen-1-ylbenzonitrile (PubChem CID 11340002) has the molecular formula C30H22N4O and a molecular weight of 454.53 g/mol. Its IUPAC name is 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-naphthalen-1-ylbenzonitrile.

Molecular Properties

Compound Name4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-naphthalen-1-ylbenzonitrile
PubChem CID11340002
Molecular FormulaC30H22N4O
Molecular Weight454.53 g/mol
Exact Mass454.18
IUPAC Name4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-naphthalen-1-ylbenzonitrile
SMILESCn1cncc1C(OCc1ccc(C#N)cc1-c1cccc2ccccc12)c1ccc(C#N)cc1
InChIInChI=1S/C30H22N4O/c1-34-20-33-18-29(34)30(24-12-9-21(16-31)10-13-24)35-19-25-14-11-22(17-32)15-28(25)27-8-4-6-23-5-2-3-7-26(23)27/h2-15,18,20,30H,19H2,1H3
InChIKeyVHFURXMPOXMFQR-UHFFFAOYSA-N
XLogP6.29
TPSA74.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-cyanophenyl)-2-hydroxy-2-(1-methyl-1H-imidazol-5-yl)ethyl]-5-(naphthalen-1-yl)-1,2,3,6-tetrahydropyridine-4-carbonitrile
CID 9933908
3-(3-chlorophenyl)-4-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}benzonitrile
CID 10127337
4-({[4-chloro-2-(3-chlorophenyl)phenyl]methoxy}(1-methyl-1H-imidazol-5-yl)methyl)benzonitrile
CID 10138638
4-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-3-(3-ethoxyphenyl)benzonitrile
CID 10195107
4-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-3-(3-methoxyphenyl)benzonitrile
CID 10238214
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-(4-methoxyphenyl)benzonitrile
CID 11247532
4-{[(R)-(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-3-(3-methoxyphenyl)benzonitrile
CID 11305084
3-(3-chlorophenyl)-4-{[(4-cyano-2-fluorophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}benzonitrile
CID 11396942
4-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-3-{[(3,5-difluorophenyl)methyl]amino}benzonitrile
CID 11419991
4-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-3-[4-(trifluoromethoxy)phenyl]benzonitrile
CID 11431774

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-naphthalen-1-ylbenzonitrile?
The IUPAC name of 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-naphthalen-1-ylbenzonitrile (CID 11340002) is 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-naphthalen-1-ylbenzonitrile.
What is the SMILES notation for 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-naphthalen-1-ylbenzonitrile?
The canonical SMILES for 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-naphthalen-1-ylbenzonitrile is Cn1cncc1C(OCc1ccc(C#N)cc1-c1cccc2ccccc12)c1ccc(C#N)cc1.
What is the InChIKey of 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-naphthalen-1-ylbenzonitrile?
The InChIKey is VHFURXMPOXMFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N4O/c1-34-20-33-18-29(34)30(24-12-9-21(16-31)10-13-24)35-19-25-14-11-22(17-32)15-28(25)27-8-4-6-23-5-2-3-7-26(23)27/h2-15,18,20,30H,19H2,1H3.
What are the key properties of 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-naphthalen-1-ylbenzonitrile?
4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-naphthalen-1-ylbenzonitrile has a molecular weight of 454.53 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-naphthalen-1-ylbenzonitrile is sourced from PubChem (CID 11340002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).