4-(2,3,4,6-tetramethoxyphenyl)benzonitrile

C17H17NO4 — CID 11771002

IUPAC4-(2,3,4,6-tetramethoxyphenyl)benzonitrile
SMILESCOc1cc(OC)c(-c2ccc(C#N)cc2)c(OC)c1OC
InChIInChI=1S/C17H17NO4/c1-19-13-9-14(20-2)16(21-3)17(22-4)15(13)12-7-5-11(10-18)6-8-12/h5-9H,1-4H3
InChIKeyOBXMUMPVPHLNEK-UHFFFAOYSA-N
MW299.33 g/mol
LogP3.26
Rot. Bonds5

About 4-(2,3,4,6-tetramethoxyphenyl)benzonitrile

4-(2,3,4,6-tetramethoxyphenyl)benzonitrile (PubChem CID 11771002) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 4-(2,3,4,6-tetramethoxyphenyl)benzonitrile.

Molecular Properties

Compound Name4-(2,3,4,6-tetramethoxyphenyl)benzonitrile
PubChem CID11771002
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name4-(2,3,4,6-tetramethoxyphenyl)benzonitrile
SMILESCOc1cc(OC)c(-c2ccc(C#N)cc2)c(OC)c1OC
InChIInChI=1S/C17H17NO4/c1-19-13-9-14(20-2)16(21-3)17(22-4)15(13)12-7-5-11(10-18)6-8-12/h5-9H,1-4H3
InChIKeyOBXMUMPVPHLNEK-UHFFFAOYSA-N
XLogP3.26
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 11195791
3-methoxy-4-sulfanylbenzonitrile
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4-[3,5,7-trimethoxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]benzonitrile
CID 86304729
5,6,7-trimethoxyisoquinoline-1-carbonitrile
CID 13311471
4-(5-bromo-3-methoxythiophen-2-yl)benzonitrile
CID 121013654
2,3,4,5-tetramethoxybenzonitrile
CID 71368082
4-[(Z)-2-chloro-2-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]ethenyl]benzonitrile
CID 9031386
(4-cyanophenyl)boronic acid;4-(4-hydroxy-3-methoxyphenyl)benzonitrile
CID 159439294
4-[3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile
CID 134143976
4-[10,20-bis(4-butoxy-3,5-dimethoxyphenyl)-15-(4-cyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile
CID 137247156
1,2,3,6,7-pentamethoxyphenanthrene-9-carbonitrile
CID 11100286
4-[[2,4,6-trimethoxy-3-(2-methylpropyl)phenyl]methyl]benzonitrile
CID 134322082

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4,6-tetramethoxyphenyl)benzonitrile?
The IUPAC name of 4-(2,3,4,6-tetramethoxyphenyl)benzonitrile (CID 11771002) is 4-(2,3,4,6-tetramethoxyphenyl)benzonitrile.
What is the SMILES notation for 4-(2,3,4,6-tetramethoxyphenyl)benzonitrile?
The canonical SMILES for 4-(2,3,4,6-tetramethoxyphenyl)benzonitrile is COc1cc(OC)c(-c2ccc(C#N)cc2)c(OC)c1OC.
What is the InChIKey of 4-(2,3,4,6-tetramethoxyphenyl)benzonitrile?
The InChIKey is OBXMUMPVPHLNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-19-13-9-14(20-2)16(21-3)17(22-4)15(13)12-7-5-11(10-18)6-8-12/h5-9H,1-4H3.
What are the key properties of 4-(2,3,4,6-tetramethoxyphenyl)benzonitrile?
4-(2,3,4,6-tetramethoxyphenyl)benzonitrile has a molecular weight of 299.33 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4,6-tetramethoxyphenyl)benzonitrile is sourced from PubChem (CID 11771002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).