4-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile

C23H20BrN3O2 — CID 51057927

IUPAC4-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
SMILESCOc1cccc(C2C(C#N)=C(C)NC(C)=C2C#N)c1OCc1ccc(Br)cc1
InChIInChI=1S/C23H20BrN3O2/c1-14-19(11-25)22(20(12-26)15(2)27-14)18-5-4-6-21(28-3)23(18)29-13-16-7-9-17(24)10-8-16/h4-10,22,27H,13H2,1-3H3
InChIKeyFGTWHJWJAFRMHO-UHFFFAOYSA-N
MW450.34 g/mol
LogP5.32
Rot. Bonds5

About 4-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile

4-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile (PubChem CID 51057927) has the molecular formula C23H20BrN3O2 and a molecular weight of 450.34 g/mol. Its IUPAC name is 4-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name4-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
PubChem CID51057927
Molecular FormulaC23H20BrN3O2
Molecular Weight450.34 g/mol
Exact Mass449.07
IUPAC Name4-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
SMILESCOc1cccc(C2C(C#N)=C(C)NC(C)=C2C#N)c1OCc1ccc(Br)cc1
InChIInChI=1S/C23H20BrN3O2/c1-14-19(11-25)22(20(12-26)15(2)27-14)18-5-4-6-21(28-3)23(18)29-13-16-7-9-17(24)10-8-16/h4-10,22,27H,13H2,1-3H3
InChIKeyFGTWHJWJAFRMHO-UHFFFAOYSA-N
XLogP5.32
TPSA78.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.34
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile with MolForge

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Related Compounds

2-[(4-bromophenyl)methoxy]-1,3-dimethoxybenzene
CID 6457254
4-(5-bromo-2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 4626180
4-(5-bromo-2,3-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 4131877
4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 4073554
1-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]propan-2-amine
CID 60906800
6-amino-3-(3-ethoxyphenyl)-4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4686248
6-amino-3-(4-bromophenyl)-4-(2,3-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2944818
(4S)-6-amino-4-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 126134853
ethyl 5-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169400705
(4R)-6-amino-4-(2,3-dimethoxyphenyl)-3-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1401383
propyl 4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846435
(4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 1120814

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile?
The IUPAC name of 4-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile (CID 51057927) is 4-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile.
What is the SMILES notation for 4-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile?
The canonical SMILES for 4-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile is COc1cccc(C2C(C#N)=C(C)NC(C)=C2C#N)c1OCc1ccc(Br)cc1.
What is the InChIKey of 4-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile?
The InChIKey is FGTWHJWJAFRMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O2/c1-14-19(11-25)22(20(12-26)15(2)27-14)18-5-4-6-21(28-3)23(18)29-13-16-7-9-17(24)10-8-16/h4-10,22,27H,13H2,1-3H3.
What are the key properties of 4-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile?
4-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile has a molecular weight of 450.34 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile is sourced from PubChem (CID 51057927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).