1-[5-acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone;hydrate

C17H20BrNO3 — CID 57417562

IUPAC1-[5-acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone;hydrate
SMILESCC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1ccc(Br)cc1.O
InChIInChI=1S/C17H18BrNO2.H2O/c1-9-15(11(3)20)17(13-5-7-14(18)8-6-13)16(12(4)21)10(2)19-9;/h5-8,17,19H,1-4H3;1H2
InChIKeyOJDGLRNGZLMNQX-UHFFFAOYSA-N
MW366.26 g/mol
LogP3.04
Rot. Bonds3

About 1-[5-acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone;hydrate

1-[5-acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone;hydrate (PubChem CID 57417562) has the molecular formula C17H20BrNO3 and a molecular weight of 366.26 g/mol. Its IUPAC name is 1-[5-acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone;hydrate.

Molecular Properties

Compound Name1-[5-acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone;hydrate
PubChem CID57417562
Molecular FormulaC17H20BrNO3
Molecular Weight366.26 g/mol
Exact Mass365.06
IUPAC Name1-[5-acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone;hydrate
SMILESCC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1ccc(Br)cc1.O
InChIInChI=1S/C17H18BrNO2.H2O/c1-9-15(11(3)20)17(13-5-7-14(18)8-6-13)16(12(4)21)10(2)19-9;/h5-8,17,19H,1-4H3;1H2
InChIKeyOJDGLRNGZLMNQX-UHFFFAOYSA-N
XLogP3.04
TPSA77.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone;hydrate?
The IUPAC name of 1-[5-acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone;hydrate (CID 57417562) is 1-[5-acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone;hydrate.
What is the SMILES notation for 1-[5-acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone;hydrate?
The canonical SMILES for 1-[5-acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone;hydrate is CC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1ccc(Br)cc1.O.
What is the InChIKey of 1-[5-acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone;hydrate?
The InChIKey is OJDGLRNGZLMNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2.H2O/c1-9-15(11(3)20)17(13-5-7-14(18)8-6-13)16(12(4)21)10(2)19-9;/h5-8,17,19H,1-4H3;1H2.
What are the key properties of 1-[5-acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone;hydrate?
1-[5-acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone;hydrate has a molecular weight of 366.26 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone;hydrate is sourced from PubChem (CID 57417562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).