4-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

C21H17BrN2O3 — CID 168587450

IUPAC4-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(C)[nH]c(=O)c2C#N)cc1COc1cccc(Br)c1
InChIInChI=1S/C21H17BrN2O3/c1-13-8-18(19(11-23)21(25)24-13)14-6-7-20(26-2)15(9-14)12-27-17-5-3-4-16(22)10-17/h3-10H,12H2,1-2H3,(H,24,25)
InChIKeyYCDDUURPUNAQQN-UHFFFAOYSA-N
MW425.28 g/mol
LogP4.57
Rot. Bonds5

About 4-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

4-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 168587450) has the molecular formula C21H17BrN2O3 and a molecular weight of 425.28 g/mol. Its IUPAC name is 4-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID168587450
Molecular FormulaC21H17BrN2O3
Molecular Weight425.28 g/mol
Exact Mass424.04
IUPAC Name4-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(C)[nH]c(=O)c2C#N)cc1COc1cccc(Br)c1
InChIInChI=1S/C21H17BrN2O3/c1-13-8-18(19(11-23)21(25)24-13)14-6-7-20(26-2)15(9-14)12-27-17-5-3-4-16(22)10-17/h3-10H,12H2,1-2H3,(H,24,25)
InChIKeyYCDDUURPUNAQQN-UHFFFAOYSA-N
XLogP4.57
TPSA75.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.28
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584698
4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584720
4-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584533
4-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584699
4-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586557
4-[4-[(5-formyl-2-methoxyphenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586229
4-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584694
4-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584534
4-[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586650
4-[3-[(2-fluorophenyl)methoxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586741
4-[4-[(2-bromophenyl)methoxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586570
4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 82639427

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (CID 168587450) is 4-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is COc1ccc(-c2cc(C)[nH]c(=O)c2C#N)cc1COc1cccc(Br)c1.
What is the InChIKey of 4-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is YCDDUURPUNAQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O3/c1-13-8-18(19(11-23)21(25)24-13)14-6-7-20(26-2)15(9-14)12-27-17-5-3-4-16(22)10-17/h3-10H,12H2,1-2H3,(H,24,25).
What are the key properties of 4-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
4-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 425.28 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 168587450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).