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

C21H17BrN2O3 — CID 168586650

IUPAC4-[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(C)[nH]c(=O)c2C#N)cc1OCc1ccc(Br)cc1
InChIInChI=1S/C21H17BrN2O3/c1-13-9-17(18(11-23)21(25)24-13)15-5-8-19(26-2)20(10-15)27-12-14-3-6-16(22)7-4-14/h3-10H,12H2,1-2H3,(H,24,25)
InChIKeyRPSMRSZOKJRZAI-UHFFFAOYSA-N
MW425.28 g/mol
LogP4.57
Rot. Bonds5

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

4-[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 168586650) has the molecular formula C21H17BrN2O3 and a molecular weight of 425.28 g/mol. Its IUPAC name is 4-[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID168586650
Molecular FormulaC21H17BrN2O3
Molecular Weight425.28 g/mol
Exact Mass424.04
IUPAC Name4-[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(C)[nH]c(=O)c2C#N)cc1OCc1ccc(Br)cc1
InChIInChI=1S/C21H17BrN2O3/c1-13-9-17(18(11-23)21(25)24-13)15-5-8-19(26-2)20(10-15)27-12-14-3-6-16(22)7-4-14/h3-10H,12H2,1-2H3,(H,24,25)
InChIKeyRPSMRSZOKJRZAI-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-(4-methoxy-3-phenylmethoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584640
4-(3-butoxy-4-methoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585115
4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584698
4-[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585785
4-[2-[(4-bromophenyl)methoxy]-5-chlorophenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586657
4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 82639427
4-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586891
4-(4-bromophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 947694
4-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586646
4-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584699
4-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168587450
2-[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenoxy]acetic acid
CID 168587366

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (CID 168586650) is 4-[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is COc1ccc(-c2cc(C)[nH]c(=O)c2C#N)cc1OCc1ccc(Br)cc1.
What is the InChIKey of 4-[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is RPSMRSZOKJRZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O3/c1-13-9-17(18(11-23)21(25)24-13)15-5-8-19(26-2)20(10-15)27-12-14-3-6-16(22)7-4-14/h3-10H,12H2,1-2H3,(H,24,25).
What are the key properties of 4-[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
4-[3-[(4-bromophenyl)methoxy]-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-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 168586650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).