4-[6-(3,4,5-trimethoxybenzoyl)-2-pyridinyl]benzonitrile

C22H18N2O4 — CID 155515137

IUPAC4-[6-(3,4,5-trimethoxybenzoyl)-2-pyridinyl]benzonitrile
SMILESCOc1cc(C(=O)c2cccc(-c3ccc(C#N)cc3)n2)cc(OC)c1OC
InChIInChI=1S/C22H18N2O4/c1-26-19-11-16(12-20(27-2)22(19)28-3)21(25)18-6-4-5-17(24-18)15-9-7-14(13-23)8-10-15/h4-12H,1-3H3
InChIKeyDMXLBHPZXWOZQC-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.88
Rot. Bonds6

About 4-[6-(3,4,5-trimethoxybenzoyl)-2-pyridinyl]benzonitrile

4-[6-(3,4,5-trimethoxybenzoyl)-2-pyridinyl]benzonitrile (PubChem CID 155515137) has the molecular formula C22H18N2O4 and a molecular weight of 374.40 g/mol. Its IUPAC name is 4-[6-(3,4,5-trimethoxybenzoyl)-2-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[6-(3,4,5-trimethoxybenzoyl)-2-pyridinyl]benzonitrile
PubChem CID155515137
Molecular FormulaC22H18N2O4
Molecular Weight374.40 g/mol
Exact Mass374.13
IUPAC Name4-[6-(3,4,5-trimethoxybenzoyl)-2-pyridinyl]benzonitrile
SMILESCOc1cc(C(=O)c2cccc(-c3ccc(C#N)cc3)n2)cc(OC)c1OC
InChIInChI=1S/C22H18N2O4/c1-26-19-11-16(12-20(27-2)22(19)28-3)21(25)18-6-4-5-17(24-18)15-9-7-14(13-23)8-10-15/h4-12H,1-3H3
InChIKeyDMXLBHPZXWOZQC-UHFFFAOYSA-N
XLogP3.88
TPSA81.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3,4,5-trimethoxybenzoyl)-2-pyridinyl]benzonitrile?
The IUPAC name of 4-[6-(3,4,5-trimethoxybenzoyl)-2-pyridinyl]benzonitrile (CID 155515137) is 4-[6-(3,4,5-trimethoxybenzoyl)-2-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[6-(3,4,5-trimethoxybenzoyl)-2-pyridinyl]benzonitrile?
The canonical SMILES for 4-[6-(3,4,5-trimethoxybenzoyl)-2-pyridinyl]benzonitrile is COc1cc(C(=O)c2cccc(-c3ccc(C#N)cc3)n2)cc(OC)c1OC.
What is the InChIKey of 4-[6-(3,4,5-trimethoxybenzoyl)-2-pyridinyl]benzonitrile?
The InChIKey is DMXLBHPZXWOZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4/c1-26-19-11-16(12-20(27-2)22(19)28-3)21(25)18-6-4-5-17(24-18)15-9-7-14(13-23)8-10-15/h4-12H,1-3H3.
What are the key properties of 4-[6-(3,4,5-trimethoxybenzoyl)-2-pyridinyl]benzonitrile?
4-[6-(3,4,5-trimethoxybenzoyl)-2-pyridinyl]benzonitrile has a molecular weight of 374.40 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3,4,5-trimethoxybenzoyl)-2-pyridinyl]benzonitrile is sourced from PubChem (CID 155515137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).