ethyl 3-[4-[chloro(pyridin-3-yl)methyl]phenyl]but-2-enoate

C18H18ClNO2 — CID 70494712

IUPACethyl 3-[4-[chloro(pyridin-3-yl)methyl]phenyl]but-2-enoate
SMILESCCOC(=O)C=C(C)c1ccc(C(Cl)c2cccnc2)cc1
InChIInChI=1S/C18H18ClNO2/c1-3-22-17(21)11-13(2)14-6-8-15(9-7-14)18(19)16-5-4-10-20-12-16/h4-12,18H,3H2,1-2H3
InChIKeyCLKJCOZMYGSXHZ-UHFFFAOYSA-N
MW315.80 g/mol
LogP4.38
Rot. Bonds5

About ethyl 3-[4-[chloro(pyridin-3-yl)methyl]phenyl]but-2-enoate

ethyl 3-[4-[chloro(pyridin-3-yl)methyl]phenyl]but-2-enoate (PubChem CID 70494712) has the molecular formula C18H18ClNO2 and a molecular weight of 315.80 g/mol. Its IUPAC name is ethyl 3-[4-[chloro(pyridin-3-yl)methyl]phenyl]but-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-[chloro(pyridin-3-yl)methyl]phenyl]but-2-enoate
PubChem CID70494712
Molecular FormulaC18H18ClNO2
Molecular Weight315.80 g/mol
Exact Mass315.10
IUPAC Nameethyl 3-[4-[chloro(pyridin-3-yl)methyl]phenyl]but-2-enoate
SMILESCCOC(=O)C=C(C)c1ccc(C(Cl)c2cccnc2)cc1
InChIInChI=1S/C18H18ClNO2/c1-3-22-17(21)11-13(2)14-6-8-15(9-7-14)18(19)16-5-4-10-20-12-16/h4-12,18H,3H2,1-2H3
InChIKeyCLKJCOZMYGSXHZ-UHFFFAOYSA-N
XLogP4.38
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-[4-[chloro(pyridin-3-yl)methyl]phenyl]but-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 3-[4-[chloro(pyridin-3-yl)methyl]phenyl]but-2-enoate;hydrochloride
CID 70494711
ethyl 3-pyridin-3-ylbut-2-enoate
CID 54400359
ethyl (Z)-3-pyridin-4-ylbut-2-enoate
CID 69315754
ethyl (E)-3-[4-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenoxy]phenyl]but-2-enoate
CID 25156960
ethyl (Z)-3-isoquinolin-8-ylbut-2-enoate
CID 69141603
ethyl (E)-3-quinolin-6-ylbut-2-enoate
CID 18761648
ethyl (2S)-2-[4-(pyridine-3-carbonyl)phenyl]propanoate
CID 70637609
ethyl (E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoate
CID 22557664
ethyl 3-pyridin-3-ylbutanoate
CID 12727116
ethyl 3-amino-2-pyridin-3-ylpropanoate;dihydrochloride
CID 19697901
ethyl 3-pyridin-3-ylpentanoate
CID 171747994
ethyl (3S)-3-amino-3-pyridin-3-ylpropanoate;dihydrochloride
CID 44891224

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[chloro(pyridin-3-yl)methyl]phenyl]but-2-enoate?
The IUPAC name of ethyl 3-[4-[chloro(pyridin-3-yl)methyl]phenyl]but-2-enoate (CID 70494712) is ethyl 3-[4-[chloro(pyridin-3-yl)methyl]phenyl]but-2-enoate.
What is the SMILES notation for ethyl 3-[4-[chloro(pyridin-3-yl)methyl]phenyl]but-2-enoate?
The canonical SMILES for ethyl 3-[4-[chloro(pyridin-3-yl)methyl]phenyl]but-2-enoate is CCOC(=O)C=C(C)c1ccc(C(Cl)c2cccnc2)cc1.
What is the InChIKey of ethyl 3-[4-[chloro(pyridin-3-yl)methyl]phenyl]but-2-enoate?
The InChIKey is CLKJCOZMYGSXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO2/c1-3-22-17(21)11-13(2)14-6-8-15(9-7-14)18(19)16-5-4-10-20-12-16/h4-12,18H,3H2,1-2H3.
What are the key properties of ethyl 3-[4-[chloro(pyridin-3-yl)methyl]phenyl]but-2-enoate?
ethyl 3-[4-[chloro(pyridin-3-yl)methyl]phenyl]but-2-enoate has a molecular weight of 315.80 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[chloro(pyridin-3-yl)methyl]phenyl]but-2-enoate is sourced from PubChem (CID 70494712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).