2-[7-[(4-methoxyphenyl)methyl]naphthalen-1-yl]acetonitrile

C20H17NO — CID 154278635

IUPAC2-[7-[(4-methoxyphenyl)methyl]naphthalen-1-yl]acetonitrile
SMILESCOc1ccc(Cc2ccc3cccc(CC#N)c3c2)cc1
InChIInChI=1S/C20H17NO/c1-22-19-9-6-15(7-10-19)13-16-5-8-17-3-2-4-18(11-12-21)20(17)14-16/h2-10,14H,11,13H2,1H3
InChIKeyBAVJDDHWSIOTNM-UHFFFAOYSA-N
MW287.36 g/mol
LogP4.51
Rot. Bonds4

About 2-[7-[(4-methoxyphenyl)methyl]naphthalen-1-yl]acetonitrile

2-[7-[(4-methoxyphenyl)methyl]naphthalen-1-yl]acetonitrile (PubChem CID 154278635) has the molecular formula C20H17NO and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[7-[(4-methoxyphenyl)methyl]naphthalen-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[7-[(4-methoxyphenyl)methyl]naphthalen-1-yl]acetonitrile
PubChem CID154278635
Molecular FormulaC20H17NO
Molecular Weight287.36 g/mol
Exact Mass287.13
IUPAC Name2-[7-[(4-methoxyphenyl)methyl]naphthalen-1-yl]acetonitrile
SMILESCOc1ccc(Cc2ccc3cccc(CC#N)c3c2)cc1
InChIInChI=1S/C20H17NO/c1-22-19-9-6-15(7-10-19)13-16-5-8-17-3-2-4-18(11-12-21)20(17)14-16/h2-10,14H,11,13H2,1H3
InChIKeyBAVJDDHWSIOTNM-UHFFFAOYSA-N
XLogP4.51
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[(4-methoxyphenyl)methyl]naphthalen-1-yl]acetonitrile?
The IUPAC name of 2-[7-[(4-methoxyphenyl)methyl]naphthalen-1-yl]acetonitrile (CID 154278635) is 2-[7-[(4-methoxyphenyl)methyl]naphthalen-1-yl]acetonitrile.
What is the SMILES notation for 2-[7-[(4-methoxyphenyl)methyl]naphthalen-1-yl]acetonitrile?
The canonical SMILES for 2-[7-[(4-methoxyphenyl)methyl]naphthalen-1-yl]acetonitrile is COc1ccc(Cc2ccc3cccc(CC#N)c3c2)cc1.
What is the InChIKey of 2-[7-[(4-methoxyphenyl)methyl]naphthalen-1-yl]acetonitrile?
The InChIKey is BAVJDDHWSIOTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO/c1-22-19-9-6-15(7-10-19)13-16-5-8-17-3-2-4-18(11-12-21)20(17)14-16/h2-10,14H,11,13H2,1H3.
What are the key properties of 2-[7-[(4-methoxyphenyl)methyl]naphthalen-1-yl]acetonitrile?
2-[7-[(4-methoxyphenyl)methyl]naphthalen-1-yl]acetonitrile has a molecular weight of 287.36 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(4-methoxyphenyl)methyl]naphthalen-1-yl]acetonitrile is sourced from PubChem (CID 154278635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).