4-[(3-methylimidazol-4-yl)-[(4-methylsulfonylphenyl)methoxy]methyl]-2-naphthalen-1-ylbenzonitrile;hydrochloride

C30H26ClN3O3S — CID 70132942

IUPAC4-[(3-methylimidazol-4-yl)-[(4-methylsulfonylphenyl)methoxy]methyl]-2-naphthalen-1-ylbenzonitrile;hydrochloride
SMILESCl.Cn1cncc1C(OCc1ccc(S(C)(=O)=O)cc1)c1ccc(C#N)c(-c2cccc3ccccc23)c1
InChIInChI=1S/C30H25N3O3S.ClH/c1-33-20-32-18-29(33)30(36-19-21-10-14-25(15-11-21)37(2,34)35)23-12-13-24(17-31)28(16-23)27-9-5-7-22-6-3-4-8-26(22)27;/h3-16,18,20,30H,19H2,1-2H3;1H
InChIKeyQEIMIVSIWYVPLR-UHFFFAOYSA-N
MW544.08 g/mol
LogP6.24
Rot. Bonds7

About 4-[(3-methylimidazol-4-yl)-[(4-methylsulfonylphenyl)methoxy]methyl]-2-naphthalen-1-ylbenzonitrile;hydrochloride

4-[(3-methylimidazol-4-yl)-[(4-methylsulfonylphenyl)methoxy]methyl]-2-naphthalen-1-ylbenzonitrile;hydrochloride (PubChem CID 70132942) has the molecular formula C30H26ClN3O3S and a molecular weight of 544.08 g/mol. Its IUPAC name is 4-[(3-methylimidazol-4-yl)-[(4-methylsulfonylphenyl)methoxy]methyl]-2-naphthalen-1-ylbenzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[(3-methylimidazol-4-yl)-[(4-methylsulfonylphenyl)methoxy]methyl]-2-naphthalen-1-ylbenzonitrile;hydrochloride
PubChem CID70132942
Molecular FormulaC30H26ClN3O3S
Molecular Weight544.08 g/mol
Exact Mass543.14
IUPAC Name4-[(3-methylimidazol-4-yl)-[(4-methylsulfonylphenyl)methoxy]methyl]-2-naphthalen-1-ylbenzonitrile;hydrochloride
SMILESCl.Cn1cncc1C(OCc1ccc(S(C)(=O)=O)cc1)c1ccc(C#N)c(-c2cccc3ccccc23)c1
InChIInChI=1S/C30H25N3O3S.ClH/c1-33-20-32-18-29(33)30(36-19-21-10-14-25(15-11-21)37(2,34)35)23-12-13-24(17-31)28(16-23)27-9-5-7-22-6-3-4-8-26(22)27;/h3-16,18,20,30H,19H2,1-2H3;1H
InChIKeyQEIMIVSIWYVPLR-UHFFFAOYSA-N
XLogP6.24
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.08
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylimidazol-4-yl)-[(4-methylsulfonylphenyl)methoxy]methyl]-2-naphthalen-1-ylbenzonitrile;hydrochloride?
The IUPAC name of 4-[(3-methylimidazol-4-yl)-[(4-methylsulfonylphenyl)methoxy]methyl]-2-naphthalen-1-ylbenzonitrile;hydrochloride (CID 70132942) is 4-[(3-methylimidazol-4-yl)-[(4-methylsulfonylphenyl)methoxy]methyl]-2-naphthalen-1-ylbenzonitrile;hydrochloride.
What is the SMILES notation for 4-[(3-methylimidazol-4-yl)-[(4-methylsulfonylphenyl)methoxy]methyl]-2-naphthalen-1-ylbenzonitrile;hydrochloride?
The canonical SMILES for 4-[(3-methylimidazol-4-yl)-[(4-methylsulfonylphenyl)methoxy]methyl]-2-naphthalen-1-ylbenzonitrile;hydrochloride is Cl.Cn1cncc1C(OCc1ccc(S(C)(=O)=O)cc1)c1ccc(C#N)c(-c2cccc3ccccc23)c1.
What is the InChIKey of 4-[(3-methylimidazol-4-yl)-[(4-methylsulfonylphenyl)methoxy]methyl]-2-naphthalen-1-ylbenzonitrile;hydrochloride?
The InChIKey is QEIMIVSIWYVPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O3S.ClH/c1-33-20-32-18-29(33)30(36-19-21-10-14-25(15-11-21)37(2,34)35)23-12-13-24(17-31)28(16-23)27-9-5-7-22-6-3-4-8-26(22)27;/h3-16,18,20,30H,19H2,1-2H3;1H.
What are the key properties of 4-[(3-methylimidazol-4-yl)-[(4-methylsulfonylphenyl)methoxy]methyl]-2-naphthalen-1-ylbenzonitrile;hydrochloride?
4-[(3-methylimidazol-4-yl)-[(4-methylsulfonylphenyl)methoxy]methyl]-2-naphthalen-1-ylbenzonitrile;hydrochloride has a molecular weight of 544.08 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylimidazol-4-yl)-[(4-methylsulfonylphenyl)methoxy]methyl]-2-naphthalen-1-ylbenzonitrile;hydrochloride is sourced from PubChem (CID 70132942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).