3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)benzonitrile

C19H14BrNO2 — CID 22688048

IUPAC3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)benzonitrile
SMILESCOc1cc(C#N)cc(Br)c1OCc1cccc2ccccc12
InChIInChI=1S/C19H14BrNO2/c1-22-18-10-13(11-21)9-17(20)19(18)23-12-15-7-4-6-14-5-2-3-8-16(14)15/h2-10H,12H2,1H3
InChIKeyJQABANUWFCDKJU-UHFFFAOYSA-N
MW368.23 g/mol
LogP5.06
Rot. Bonds4

About 3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)benzonitrile

3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)benzonitrile (PubChem CID 22688048) has the molecular formula C19H14BrNO2 and a molecular weight of 368.23 g/mol. Its IUPAC name is 3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)benzonitrile.

Molecular Properties

Compound Name3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)benzonitrile
PubChem CID22688048
Molecular FormulaC19H14BrNO2
Molecular Weight368.23 g/mol
Exact Mass367.02
IUPAC Name3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)benzonitrile
SMILESCOc1cc(C#N)cc(Br)c1OCc1cccc2ccccc12
InChIInChI=1S/C19H14BrNO2/c1-22-18-10-13(11-21)9-17(20)19(18)23-12-15-7-4-6-14-5-2-3-8-16(14)15/h2-10H,12H2,1H3
InChIKeyJQABANUWFCDKJU-UHFFFAOYSA-N
XLogP5.06
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.23
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(E)-2-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1-cyanoethenyl]benzonitrile
CID 126372283
3-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid
CID 3277836
2-(1H-benzimidazol-2-yl)-3-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile
CID 4057868
3-bromo-5-methoxy-4-prop-2-enoxybenzonitrile
CID 19618052
3-bromo-5-methoxy-4-phenacyloxybenzonitrile
CID 2975409
2-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]guanidine
CID 2716663
3-bromo-5-methoxy-4-pentoxybenzonitrile
CID 22682982
N-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-2,3-dimethylaniline
CID 126123853
1-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-N-(4-ethylphenyl)methanimine
CID 126207553
3-[[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]methyl]benzonitrile
CID 60889843
4-bromonaphthalene-2-carbonitrile
CID 53485698
8-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione
CID 124539366

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)benzonitrile?
The IUPAC name of 3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)benzonitrile (CID 22688048) is 3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)benzonitrile.
What is the SMILES notation for 3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)benzonitrile?
The canonical SMILES for 3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)benzonitrile is COc1cc(C#N)cc(Br)c1OCc1cccc2ccccc12.
What is the InChIKey of 3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)benzonitrile?
The InChIKey is JQABANUWFCDKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrNO2/c1-22-18-10-13(11-21)9-17(20)19(18)23-12-15-7-4-6-14-5-2-3-8-16(14)15/h2-10H,12H2,1H3.
What are the key properties of 3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)benzonitrile?
3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)benzonitrile has a molecular weight of 368.23 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)benzonitrile is sourced from PubChem (CID 22688048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).