ethyl (E)-3-[4-[hydroxy(pyridin-3-yl)methyl]-3-methylphenyl]-2-methylprop-2-enoate

C19H21NO3 — CID 12904597

IUPACethyl (E)-3-[4-[hydroxy(pyridin-3-yl)methyl]-3-methylphenyl]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1ccc(C(O)c2cccnc2)c(C)c1
InChIInChI=1S/C19H21NO3/c1-4-23-19(22)14(3)11-15-7-8-17(13(2)10-15)18(21)16-6-5-9-20-12-16/h5-12,18,21H,4H2,1-3H3/b14-11+
InChIKeyDQCSMWODGMTKLL-SDNWHVSQSA-N
MW311.38 g/mol
LogP3.44
Rot. Bonds5

About ethyl (E)-3-[4-[hydroxy(pyridin-3-yl)methyl]-3-methylphenyl]-2-methylprop-2-enoate

ethyl (E)-3-[4-[hydroxy(pyridin-3-yl)methyl]-3-methylphenyl]-2-methylprop-2-enoate (PubChem CID 12904597) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is ethyl (E)-3-[4-[hydroxy(pyridin-3-yl)methyl]-3-methylphenyl]-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[hydroxy(pyridin-3-yl)methyl]-3-methylphenyl]-2-methylprop-2-enoate
PubChem CID12904597
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Nameethyl (E)-3-[4-[hydroxy(pyridin-3-yl)methyl]-3-methylphenyl]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1ccc(C(O)c2cccnc2)c(C)c1
InChIInChI=1S/C19H21NO3/c1-4-23-19(22)14(3)11-15-7-8-17(13(2)10-15)18(21)16-6-5-9-20-12-16/h5-12,18,21H,4H2,1-3H3/b14-11+
InChIKeyDQCSMWODGMTKLL-SDNWHVSQSA-N
XLogP3.44
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[4-[hydroxy(pyridin-3-yl)methyl]-3-methylphenyl]-2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (E)-3-(3-ethoxyphenyl)-2-methylprop-2-enoate
CID 104503552
ethyl 3-(3,4-dichlorophenyl)-2-methylprop-2-enoate
CID 154114585
ethyl 3-pyridin-3-ylpentanoate
CID 171747994
ethyl (3S)-3-amino-3-pyridin-3-ylpropanoate;dihydrochloride
CID 44891224
ethyl (E)-3-(3-methoxyphenyl)-2-methylprop-2-enoate
CID 104503715
ethyl (E)-3-(3,4-difluorophenyl)-2-methylprop-2-enoate
CID 104503673
ethyl 3-pyridin-3-ylbutanoate
CID 12727116
ethyl (E)-3-(3-ethoxy-4-hydroxyphenyl)-2-methylprop-2-enoate
CID 86626101
ethyl (E)-3-(4-ethylphenyl)-2-methylprop-2-enoate
CID 104503609
ethyl (3S,5R)-5-(hydroxyamino)-3,5-dipyridin-3-ylpentanoate
CID 124640185
ethyl (2Z)-5-oxo-2-(pyridin-3-ylmethylidene)hexanoate
CID 177480730
ethyl 3-[3-(2-methoxyethoxy)phenyl]-2-methylprop-2-enoate
CID 175144523

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[hydroxy(pyridin-3-yl)methyl]-3-methylphenyl]-2-methylprop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[hydroxy(pyridin-3-yl)methyl]-3-methylphenyl]-2-methylprop-2-enoate (CID 12904597) is ethyl (E)-3-[4-[hydroxy(pyridin-3-yl)methyl]-3-methylphenyl]-2-methylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[hydroxy(pyridin-3-yl)methyl]-3-methylphenyl]-2-methylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[hydroxy(pyridin-3-yl)methyl]-3-methylphenyl]-2-methylprop-2-enoate is CCOC(=O)/C(C)=C/c1ccc(C(O)c2cccnc2)c(C)c1.
What is the InChIKey of ethyl (E)-3-[4-[hydroxy(pyridin-3-yl)methyl]-3-methylphenyl]-2-methylprop-2-enoate?
The InChIKey is DQCSMWODGMTKLL-SDNWHVSQSA-N. The full InChI is InChI=1S/C19H21NO3/c1-4-23-19(22)14(3)11-15-7-8-17(13(2)10-15)18(21)16-6-5-9-20-12-16/h5-12,18,21H,4H2,1-3H3/b14-11+.
What are the key properties of ethyl (E)-3-[4-[hydroxy(pyridin-3-yl)methyl]-3-methylphenyl]-2-methylprop-2-enoate?
ethyl (E)-3-[4-[hydroxy(pyridin-3-yl)methyl]-3-methylphenyl]-2-methylprop-2-enoate has a molecular weight of 311.38 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[hydroxy(pyridin-3-yl)methyl]-3-methylphenyl]-2-methylprop-2-enoate is sourced from PubChem (CID 12904597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).