methyl (E)-3-[1-[(2,4-difluorophenyl)methyl]-4-methyl-4H-pyridin-3-yl]prop-2-enoate

C17H17F2NO2 — CID 10733367

IUPACmethyl (E)-3-[1-[(2,4-difluorophenyl)methyl]-4-methyl-4H-pyridin-3-yl]prop-2-enoate
SMILESCOC(=O)/C=C/C1=CN(Cc2ccc(F)cc2F)C=CC1C
InChIInChI=1S/C17H17F2NO2/c1-12-7-8-20(10-13(12)4-6-17(21)22-2)11-14-3-5-15(18)9-16(14)19/h3-10,12H,11H2,1-2H3/b6-4+
InChIKeyUGYXSUUHKOETNQ-GQCTYLIASA-N
MW305.32 g/mol
LogP3.54
Rot. Bonds4

About methyl (E)-3-[1-[(2,4-difluorophenyl)methyl]-4-methyl-4H-pyridin-3-yl]prop-2-enoate

methyl (E)-3-[1-[(2,4-difluorophenyl)methyl]-4-methyl-4H-pyridin-3-yl]prop-2-enoate (PubChem CID 10733367) has the molecular formula C17H17F2NO2 and a molecular weight of 305.32 g/mol. Its IUPAC name is methyl (E)-3-[1-[(2,4-difluorophenyl)methyl]-4-methyl-4H-pyridin-3-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[1-[(2,4-difluorophenyl)methyl]-4-methyl-4H-pyridin-3-yl]prop-2-enoate
PubChem CID10733367
Molecular FormulaC17H17F2NO2
Molecular Weight305.32 g/mol
Exact Mass305.12
IUPAC Namemethyl (E)-3-[1-[(2,4-difluorophenyl)methyl]-4-methyl-4H-pyridin-3-yl]prop-2-enoate
SMILESCOC(=O)/C=C/C1=CN(Cc2ccc(F)cc2F)C=CC1C
InChIInChI=1S/C17H17F2NO2/c1-12-7-8-20(10-13(12)4-6-17(21)22-2)11-14-3-5-15(18)9-16(14)19/h3-10,12H,11H2,1-2H3/b6-4+
InChIKeyUGYXSUUHKOETNQ-GQCTYLIASA-N
XLogP3.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[1-[(2,4-difluorophenyl)methyl]-4-methyl-4H-pyridin-3-yl]prop-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

methyl (E)-3-(1-benzyl-4-oxo-2,3-dihydropyridin-5-yl)prop-2-enoate
CID 44202079
Ethyl 2-(1-benzylpiperidin-4-ylidene)acetate
CID 10377866
Ethyl (2E)-4-(dibenzylamino)-2-pentenoate
CID 11834278
ethyl (E)-3-(dimethylamino)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 124086601
Ethyl 1-benzyl-1,2,5,6-tetrahydropyridine-3-carboxylate
CID 49759221
methyl (2R)-1-benzyl-2-(4-fluorophenyl)-2H-pyridine-5-carboxylate
CID 53235710
butyl (E)-3-[2-[(dimethylamino)methyl]-4-fluorophenyl]prop-2-enoate
CID 102087788
butyl (E)-3-[2-[(dimethylamino)methyl]-5-fluorophenyl]prop-2-enoate
CID 135057693
methyl (6R)-6-(4-fluorophenyl)-1,6-dimethylpyridine-3-carboxylate
CID 154721061
Methyl 1-benzyl-1,4-dihydropyridine-3-carboxylate
CID 13238685
Methyl 1-Benzyl-1,2,3,6-tetrahydropyridine-4-carboxylate
CID 21764251
(2E,2'E)-diethyl 4,4'-(benzylazanediyl)bis(but-2-enoate)
CID 44158348

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[1-[(2,4-difluorophenyl)methyl]-4-methyl-4H-pyridin-3-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[1-[(2,4-difluorophenyl)methyl]-4-methyl-4H-pyridin-3-yl]prop-2-enoate (CID 10733367) is methyl (E)-3-[1-[(2,4-difluorophenyl)methyl]-4-methyl-4H-pyridin-3-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[1-[(2,4-difluorophenyl)methyl]-4-methyl-4H-pyridin-3-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[1-[(2,4-difluorophenyl)methyl]-4-methyl-4H-pyridin-3-yl]prop-2-enoate is COC(=O)/C=C/C1=CN(Cc2ccc(F)cc2F)C=CC1C.
What is the InChIKey of methyl (E)-3-[1-[(2,4-difluorophenyl)methyl]-4-methyl-4H-pyridin-3-yl]prop-2-enoate?
The InChIKey is UGYXSUUHKOETNQ-GQCTYLIASA-N. The full InChI is InChI=1S/C17H17F2NO2/c1-12-7-8-20(10-13(12)4-6-17(21)22-2)11-14-3-5-15(18)9-16(14)19/h3-10,12H,11H2,1-2H3/b6-4+.
What are the key properties of methyl (E)-3-[1-[(2,4-difluorophenyl)methyl]-4-methyl-4H-pyridin-3-yl]prop-2-enoate?
methyl (E)-3-[1-[(2,4-difluorophenyl)methyl]-4-methyl-4H-pyridin-3-yl]prop-2-enoate has a molecular weight of 305.32 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[1-[(2,4-difluorophenyl)methyl]-4-methyl-4H-pyridin-3-yl]prop-2-enoate is sourced from PubChem (CID 10733367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).