ethyl (Z)-2-benzyl-3-[(2R)-1-benzyl-6-oxo-2,3-dihydropyridin-2-yl]but-2-enoate

C25H27NO3 — CID 146168109

IUPACethyl (Z)-2-benzyl-3-[(2R)-1-benzyl-6-oxo-2,3-dihydropyridin-2-yl]but-2-enoate
SMILESCCOC(=O)/C(Cc1ccccc1)=C(/C)[C@H]1CC=CC(=O)N1Cc1ccccc1
InChIInChI=1S/C25H27NO3/c1-3-29-25(28)22(17-20-11-6-4-7-12-20)19(2)23-15-10-16-24(27)26(23)18-21-13-8-5-9-14-21/h4-14,16,23H,3,15,17-18H2,1-2H3/b22-19-/t23-/m1/s1
InChIKeyBLDQPUNUTJHHKS-AQZJAAOESA-N
MW389.50 g/mol
LogP4.47
Rot. Bonds7

About ethyl (Z)-2-benzyl-3-[(2R)-1-benzyl-6-oxo-2,3-dihydropyridin-2-yl]but-2-enoate

ethyl (Z)-2-benzyl-3-[(2R)-1-benzyl-6-oxo-2,3-dihydropyridin-2-yl]but-2-enoate (PubChem CID 146168109) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is ethyl (Z)-2-benzyl-3-[(2R)-1-benzyl-6-oxo-2,3-dihydropyridin-2-yl]but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-benzyl-3-[(2R)-1-benzyl-6-oxo-2,3-dihydropyridin-2-yl]but-2-enoate
PubChem CID146168109
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Nameethyl (Z)-2-benzyl-3-[(2R)-1-benzyl-6-oxo-2,3-dihydropyridin-2-yl]but-2-enoate
SMILESCCOC(=O)/C(Cc1ccccc1)=C(/C)[C@H]1CC=CC(=O)N1Cc1ccccc1
InChIInChI=1S/C25H27NO3/c1-3-29-25(28)22(17-20-11-6-4-7-12-20)19(2)23-15-10-16-24(27)26(23)18-21-13-8-5-9-14-21/h4-14,16,23H,3,15,17-18H2,1-2H3/b22-19-/t23-/m1/s1
InChIKeyBLDQPUNUTJHHKS-AQZJAAOESA-N
XLogP4.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (Z)-2-benzyl-3-[(2R)-1-benzyl-6-oxo-2,3-dihydropyridin-2-yl]but-2-enoate with MolForge

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Related Compounds

methyl (6S)-3-benzyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 6936297
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CID 16060129
methyl (4S)-1-ethyl-3,6-dimethyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate
CID 16745556
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] cyclohexanecarboxylate
CID 2368876
Allyl 3-(benzoylamino)-3-phenylpropanoate
CID 3672271
Methyl 1-benzyl-6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 5200820
4-benzyl-1-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)-2-phenylethyl]-6-oxopyridine-3-carboxamide
CID 11775447
N-benzyl-N,3,8-trimethyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide
CID 5308161
benzyl 6-benzyl-5-oxo-5,6-dihydropyridine-1(2H)-carboxylate
CID 44413660
ethyl 5-benzyl-6-oxo-2-phenyl-1H-pyridine-3-carboxylate
CID 70684577
ethyl 1-[(4-methylphenyl)methyl]-4-phenyl-4H-pyridine-3-carboxylate
CID 71508596
diethyl 1-benzyl-2,6-dimethyl-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 1015745

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-benzyl-3-[(2R)-1-benzyl-6-oxo-2,3-dihydropyridin-2-yl]but-2-enoate?
The IUPAC name of ethyl (Z)-2-benzyl-3-[(2R)-1-benzyl-6-oxo-2,3-dihydropyridin-2-yl]but-2-enoate (CID 146168109) is ethyl (Z)-2-benzyl-3-[(2R)-1-benzyl-6-oxo-2,3-dihydropyridin-2-yl]but-2-enoate.
What is the SMILES notation for ethyl (Z)-2-benzyl-3-[(2R)-1-benzyl-6-oxo-2,3-dihydropyridin-2-yl]but-2-enoate?
The canonical SMILES for ethyl (Z)-2-benzyl-3-[(2R)-1-benzyl-6-oxo-2,3-dihydropyridin-2-yl]but-2-enoate is CCOC(=O)/C(Cc1ccccc1)=C(/C)[C@H]1CC=CC(=O)N1Cc1ccccc1.
What is the InChIKey of ethyl (Z)-2-benzyl-3-[(2R)-1-benzyl-6-oxo-2,3-dihydropyridin-2-yl]but-2-enoate?
The InChIKey is BLDQPUNUTJHHKS-AQZJAAOESA-N. The full InChI is InChI=1S/C25H27NO3/c1-3-29-25(28)22(17-20-11-6-4-7-12-20)19(2)23-15-10-16-24(27)26(23)18-21-13-8-5-9-14-21/h4-14,16,23H,3,15,17-18H2,1-2H3/b22-19-/t23-/m1/s1.
What are the key properties of ethyl (Z)-2-benzyl-3-[(2R)-1-benzyl-6-oxo-2,3-dihydropyridin-2-yl]but-2-enoate?
ethyl (Z)-2-benzyl-3-[(2R)-1-benzyl-6-oxo-2,3-dihydropyridin-2-yl]but-2-enoate has a molecular weight of 389.50 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-benzyl-3-[(2R)-1-benzyl-6-oxo-2,3-dihydropyridin-2-yl]but-2-enoate is sourced from PubChem (CID 146168109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).