3-(3,8-dimethoxy-7-methylnaphthalen-2-yl)propanenitrile;3-(3,8-dimethoxy-7-methylnaphthalen-2-yl)prop-2-enenitrile

C32H32N2O4 — CID 158727459

IUPAC3-(3,8-dimethoxy-7-methylnaphthalen-2-yl)propanenitrile;3-(3,8-dimethoxy-7-methylnaphthalen-2-yl)prop-2-enenitrile
SMILESCOc1cc2ccc(C)c(OC)c2cc1C=CC#N.COc1cc2ccc(C)c(OC)c2cc1CCC#N
InChIInChI=1S/C16H17NO2.C16H15NO2/c2*1-11-6-7-12-10-15(18-2)13(5-4-8-17)9-14(12)16(11)19-3/h6-7,9-10H,4-5H2,1-3H3;4-7,9-10H,1-3H3
InChIKeyIKRNIOKJGOZKFC-UHFFFAOYSA-N
MW508.62 g/mol
LogP7.32
Rot. Bonds7

About 3-(3,8-dimethoxy-7-methylnaphthalen-2-yl)propanenitrile;3-(3,8-dimethoxy-7-methylnaphthalen-2-yl)prop-2-enenitrile

3-(3,8-dimethoxy-7-methylnaphthalen-2-yl)propanenitrile;3-(3,8-dimethoxy-7-methylnaphthalen-2-yl)prop-2-enenitrile (PubChem CID 158727459) has the molecular formula C32H32N2O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is 3-(3,8-dimethoxy-7-methylnaphthalen-2-yl)propanenitrile;3-(3,8-dimethoxy-7-methylnaphthalen-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3,8-dimethoxy-7-methylnaphthalen-2-yl)propanenitrile;3-(3,8-dimethoxy-7-methylnaphthalen-2-yl)prop-2-enenitrile
PubChem CID158727459
Molecular FormulaC32H32N2O4
Molecular Weight508.62 g/mol
Exact Mass508.24
IUPAC Name3-(3,8-dimethoxy-7-methylnaphthalen-2-yl)propanenitrile;3-(3,8-dimethoxy-7-methylnaphthalen-2-yl)prop-2-enenitrile
SMILESCOc1cc2ccc(C)c(OC)c2cc1C=CC#N.COc1cc2ccc(C)c(OC)c2cc1CCC#N
InChIInChI=1S/C16H17NO2.C16H15NO2/c2*1-11-6-7-12-10-15(18-2)13(5-4-8-17)9-14(12)16(11)19-3/h6-7,9-10H,4-5H2,1-3H3;4-7,9-10H,1-3H3
InChIKeyIKRNIOKJGOZKFC-UHFFFAOYSA-N
XLogP7.32
TPSA84.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,8-dimethoxy-7-methylnaphthalen-2-yl)propanenitrile;3-(3,8-dimethoxy-7-methylnaphthalen-2-yl)prop-2-enenitrile?
The IUPAC name of 3-(3,8-dimethoxy-7-methylnaphthalen-2-yl)propanenitrile;3-(3,8-dimethoxy-7-methylnaphthalen-2-yl)prop-2-enenitrile (CID 158727459) is 3-(3,8-dimethoxy-7-methylnaphthalen-2-yl)propanenitrile;3-(3,8-dimethoxy-7-methylnaphthalen-2-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(3,8-dimethoxy-7-methylnaphthalen-2-yl)propanenitrile;3-(3,8-dimethoxy-7-methylnaphthalen-2-yl)prop-2-enenitrile?
The canonical SMILES for 3-(3,8-dimethoxy-7-methylnaphthalen-2-yl)propanenitrile;3-(3,8-dimethoxy-7-methylnaphthalen-2-yl)prop-2-enenitrile is COc1cc2ccc(C)c(OC)c2cc1C=CC#N.COc1cc2ccc(C)c(OC)c2cc1CCC#N.
What is the InChIKey of 3-(3,8-dimethoxy-7-methylnaphthalen-2-yl)propanenitrile;3-(3,8-dimethoxy-7-methylnaphthalen-2-yl)prop-2-enenitrile?
The InChIKey is IKRNIOKJGOZKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2.C16H15NO2/c2*1-11-6-7-12-10-15(18-2)13(5-4-8-17)9-14(12)16(11)19-3/h6-7,9-10H,4-5H2,1-3H3;4-7,9-10H,1-3H3.
What are the key properties of 3-(3,8-dimethoxy-7-methylnaphthalen-2-yl)propanenitrile;3-(3,8-dimethoxy-7-methylnaphthalen-2-yl)prop-2-enenitrile?
3-(3,8-dimethoxy-7-methylnaphthalen-2-yl)propanenitrile;3-(3,8-dimethoxy-7-methylnaphthalen-2-yl)prop-2-enenitrile has a molecular weight of 508.62 g/mol, XLogP of 7.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,8-dimethoxy-7-methylnaphthalen-2-yl)propanenitrile;3-(3,8-dimethoxy-7-methylnaphthalen-2-yl)prop-2-enenitrile is sourced from PubChem (CID 158727459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).