2-methoxy-5-(3,4,5-trimethoxyphenyl)-7,8-dihydronaphthalene-1-carbonitrile

C21H21NO4 — CID 146373847

IUPAC2-methoxy-5-(3,4,5-trimethoxyphenyl)-7,8-dihydronaphthalene-1-carbonitrile
SMILESCOc1ccc2c(c1C#N)CCC=C2c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H21NO4/c1-23-18-9-8-16-14(6-5-7-15(16)17(18)12-22)13-10-19(24-2)21(26-4)20(11-13)25-3/h6,8-11H,5,7H2,1-4H3
InChIKeyGFYCFYFVFHYUCF-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.97
Rot. Bonds5

About 2-methoxy-5-(3,4,5-trimethoxyphenyl)-7,8-dihydronaphthalene-1-carbonitrile

2-methoxy-5-(3,4,5-trimethoxyphenyl)-7,8-dihydronaphthalene-1-carbonitrile (PubChem CID 146373847) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 2-methoxy-5-(3,4,5-trimethoxyphenyl)-7,8-dihydronaphthalene-1-carbonitrile.

Molecular Properties

Compound Name2-methoxy-5-(3,4,5-trimethoxyphenyl)-7,8-dihydronaphthalene-1-carbonitrile
PubChem CID146373847
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name2-methoxy-5-(3,4,5-trimethoxyphenyl)-7,8-dihydronaphthalene-1-carbonitrile
SMILESCOc1ccc2c(c1C#N)CCC=C2c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H21NO4/c1-23-18-9-8-16-14(6-5-7-15(16)17(18)12-22)13-10-19(24-2)21(26-4)20(11-13)25-3/h6,8-11H,5,7H2,1-4H3
InChIKeyGFYCFYFVFHYUCF-UHFFFAOYSA-N
XLogP3.97
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(3,4,5-trimethoxyphenyl)-7,8-dihydronaphthalene-1-carbonitrile?
The IUPAC name of 2-methoxy-5-(3,4,5-trimethoxyphenyl)-7,8-dihydronaphthalene-1-carbonitrile (CID 146373847) is 2-methoxy-5-(3,4,5-trimethoxyphenyl)-7,8-dihydronaphthalene-1-carbonitrile.
What is the SMILES notation for 2-methoxy-5-(3,4,5-trimethoxyphenyl)-7,8-dihydronaphthalene-1-carbonitrile?
The canonical SMILES for 2-methoxy-5-(3,4,5-trimethoxyphenyl)-7,8-dihydronaphthalene-1-carbonitrile is COc1ccc2c(c1C#N)CCC=C2c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 2-methoxy-5-(3,4,5-trimethoxyphenyl)-7,8-dihydronaphthalene-1-carbonitrile?
The InChIKey is GFYCFYFVFHYUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-23-18-9-8-16-14(6-5-7-15(16)17(18)12-22)13-10-19(24-2)21(26-4)20(11-13)25-3/h6,8-11H,5,7H2,1-4H3.
What are the key properties of 2-methoxy-5-(3,4,5-trimethoxyphenyl)-7,8-dihydronaphthalene-1-carbonitrile?
2-methoxy-5-(3,4,5-trimethoxyphenyl)-7,8-dihydronaphthalene-1-carbonitrile has a molecular weight of 351.40 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(3,4,5-trimethoxyphenyl)-7,8-dihydronaphthalene-1-carbonitrile is sourced from PubChem (CID 146373847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).