(E)-4-(3,7,8-trimethoxynaphthalen-2-yl)but-3-enenitrile

C17H17NO3 — CID 70225396

IUPAC(E)-4-(3,7,8-trimethoxynaphthalen-2-yl)but-3-enenitrile
SMILESCOc1cc2ccc(OC)c(OC)c2cc1/C=C/CC#N
InChIInChI=1S/C17H17NO3/c1-19-15-8-7-12-11-16(20-2)13(6-4-5-9-18)10-14(12)17(15)21-3/h4,6-8,10-11H,5H2,1-3H3/b6-4+
InChIKeyHDOIMRVIXAZEAO-GQCTYLIASA-N
MW283.33 g/mol
LogP3.79
Rot. Bonds5

About (E)-4-(3,7,8-trimethoxynaphthalen-2-yl)but-3-enenitrile

(E)-4-(3,7,8-trimethoxynaphthalen-2-yl)but-3-enenitrile (PubChem CID 70225396) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is (E)-4-(3,7,8-trimethoxynaphthalen-2-yl)but-3-enenitrile.

Molecular Properties

Compound Name(E)-4-(3,7,8-trimethoxynaphthalen-2-yl)but-3-enenitrile
PubChem CID70225396
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name(E)-4-(3,7,8-trimethoxynaphthalen-2-yl)but-3-enenitrile
SMILESCOc1cc2ccc(OC)c(OC)c2cc1/C=C/CC#N
InChIInChI=1S/C17H17NO3/c1-19-15-8-7-12-11-16(20-2)13(6-4-5-9-18)10-14(12)17(15)21-3/h4,6-8,10-11H,5H2,1-3H3/b6-4+
InChIKeyHDOIMRVIXAZEAO-GQCTYLIASA-N
XLogP3.79
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-ethenyl-1,2,6-trimethoxynaphthalene
CID 66593812
3-(3,8-dimethoxy-7-methylnaphthalen-2-yl)propanenitrile;3-(3,8-dimethoxy-7-methylnaphthalen-2-yl)prop-2-enenitrile
CID 158727459
methyl 4-(3-cyanoprop-1-enyl)-3-methoxybenzoate
CID 170800542
4-(3-formyl-4-methoxyphenyl)but-3-enenitrile
CID 170799939
ethane;1,2,6-trimethoxy-7-methylnaphthalene
CID 143769009
4-(2-formyl-4-hydroxy-5-methoxyphenyl)but-3-enenitrile
CID 170800253
4-(2-methoxyquinolin-6-yl)but-3-enenitrile
CID 170800489
4-(2-hydroxy-5-methoxyphenyl)but-3-enenitrile
CID 170799520
3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 67201767
4-(3-methoxy-2-pyridinyl)but-3-enenitrile
CID 170799445
4-(4-methoxy-3-nitrophenyl)but-3-enenitrile
CID 170800367
4-(2,4-dimethoxypyrimidin-5-yl)but-3-enenitrile
CID 170800036

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3,7,8-trimethoxynaphthalen-2-yl)but-3-enenitrile?
The IUPAC name of (E)-4-(3,7,8-trimethoxynaphthalen-2-yl)but-3-enenitrile (CID 70225396) is (E)-4-(3,7,8-trimethoxynaphthalen-2-yl)but-3-enenitrile.
What is the SMILES notation for (E)-4-(3,7,8-trimethoxynaphthalen-2-yl)but-3-enenitrile?
The canonical SMILES for (E)-4-(3,7,8-trimethoxynaphthalen-2-yl)but-3-enenitrile is COc1cc2ccc(OC)c(OC)c2cc1/C=C/CC#N.
What is the InChIKey of (E)-4-(3,7,8-trimethoxynaphthalen-2-yl)but-3-enenitrile?
The InChIKey is HDOIMRVIXAZEAO-GQCTYLIASA-N. The full InChI is InChI=1S/C17H17NO3/c1-19-15-8-7-12-11-16(20-2)13(6-4-5-9-18)10-14(12)17(15)21-3/h4,6-8,10-11H,5H2,1-3H3/b6-4+.
What are the key properties of (E)-4-(3,7,8-trimethoxynaphthalen-2-yl)but-3-enenitrile?
(E)-4-(3,7,8-trimethoxynaphthalen-2-yl)but-3-enenitrile has a molecular weight of 283.33 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3,7,8-trimethoxynaphthalen-2-yl)but-3-enenitrile is sourced from PubChem (CID 70225396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).