[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 3,4,5-trimethoxybenzoate

C23H25NO6 — CID 9201424

IUPAC[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)N2CC=C(c3ccccc3)CC2)cc(OC)c1OC
InChIInChI=1S/C23H25NO6/c1-27-19-13-18(14-20(28-2)22(19)29-3)23(26)30-15-21(25)24-11-9-17(10-12-24)16-7-5-4-6-8-16/h4-9,13-14H,10-12,15H2,1-3H3
InChIKeyKYMMTIAEZLNULA-UHFFFAOYSA-N
MW411.45 g/mol
LogP3.19
Rot. Bonds7

About [2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 3,4,5-trimethoxybenzoate

[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 3,4,5-trimethoxybenzoate (PubChem CID 9201424) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is [2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 3,4,5-trimethoxybenzoate
PubChem CID9201424
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Name[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)N2CC=C(c3ccccc3)CC2)cc(OC)c1OC
InChIInChI=1S/C23H25NO6/c1-27-19-13-18(14-20(28-2)22(19)29-3)23(26)30-15-21(25)24-11-9-17(10-12-24)16-7-5-4-6-8-16/h4-9,13-14H,10-12,15H2,1-3H3
InChIKeyKYMMTIAEZLNULA-UHFFFAOYSA-N
XLogP3.19
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] acetate
CID 140988563
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 2,6-difluorobenzoate
CID 9203305
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 9200354
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 2,5-dichlorobenzoate
CID 9203021
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 2,3-dimethylbenzoate
CID 9079467
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 2-phenoxyacetate
CID 9018269
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 8786562
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7681414
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 2-(3-methoxyphenyl)acetate
CID 9346949
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 2,3-dichlorobenzoate
CID 9202959
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7648176
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 2-(2-chloro-4-fluorophenoxy)acetate
CID 8565655

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 3,4,5-trimethoxybenzoate (CID 9201424) is [2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OCC(=O)N2CC=C(c3ccccc3)CC2)cc(OC)c1OC.
What is the InChIKey of [2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 3,4,5-trimethoxybenzoate?
The InChIKey is KYMMTIAEZLNULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO6/c1-27-19-13-18(14-20(28-2)22(19)29-3)23(26)30-15-21(25)24-11-9-17(10-12-24)16-7-5-4-6-8-16/h4-9,13-14H,10-12,15H2,1-3H3.
What are the key properties of [2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 3,4,5-trimethoxybenzoate?
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 3,4,5-trimethoxybenzoate has a molecular weight of 411.45 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 9201424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).