ethyl (4S)-5-acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

C18H20BrNO3 — CID 50940643

IUPACethyl (4S)-5-acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(C)=O)[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C18H20BrNO3/c1-5-23-18(22)16-11(3)20-10(2)15(12(4)21)17(16)13-6-8-14(19)9-7-13/h6-9,17,20H,5H2,1-4H3/t17-/m0/s1
InChIKeyMDELLXJHEBSNQN-KRWDZBQOSA-N
MW378.27 g/mol
LogP3.84
Rot. Bonds4

About ethyl (4S)-5-acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

ethyl (4S)-5-acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 50940643) has the molecular formula C18H20BrNO3 and a molecular weight of 378.27 g/mol. Its IUPAC name is ethyl (4S)-5-acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-5-acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
PubChem CID50940643
Molecular FormulaC18H20BrNO3
Molecular Weight378.27 g/mol
Exact Mass377.06
IUPAC Nameethyl (4S)-5-acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(C)=O)[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C18H20BrNO3/c1-5-23-18(22)16-11(3)20-10(2)15(12(4)21)17(16)13-6-8-14(19)9-7-13/h6-9,17,20H,5H2,1-4H3/t17-/m0/s1
InChIKeyMDELLXJHEBSNQN-KRWDZBQOSA-N
XLogP3.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-O-ethyl 5-O-prop-2-enyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70678093
diethyl 4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 619963
bis(prop-2-enyl) 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 58693486
dibenzyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 169409735
[4-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]boronic acid
CID 102096908
5-O-ethyl 3-O-methyl 4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10246125
diethyl 4-(5-bromo-1H-indol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 46888165
ethyl 5-acetyl-4-(furan-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 102176360
diethyl 4-(1H-indol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 50901650
ethyl 5-acetyl-4-(4-bromophenyl)-2-butoxy-6-methyl-4H-pyran-3-carboxylate
CID 163695562
dimethyl 4-[4-[(4-bromophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3557733
diethyl 4-(furan-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 46888082

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-5-acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl (4S)-5-acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (CID 50940643) is ethyl (4S)-5-acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl (4S)-5-acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl (4S)-5-acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(C)=O)[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of ethyl (4S)-5-acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is MDELLXJHEBSNQN-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H20BrNO3/c1-5-23-18(22)16-11(3)20-10(2)15(12(4)21)17(16)13-6-8-14(19)9-7-13/h6-9,17,20H,5H2,1-4H3/t17-/m0/s1.
What are the key properties of ethyl (4S)-5-acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
ethyl (4S)-5-acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 378.27 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-5-acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 50940643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).