methyl 4-[(5-chloro-3-pyridinyl)oxy]-2-ethylbut-2-enoate

C12H14ClNO3 — CID 77101807

IUPACmethyl 4-[(5-chloro-3-pyridinyl)oxy]-2-ethylbut-2-enoate
SMILESCCC(=CCOc1cncc(Cl)c1)C(=O)OC
InChIInChI=1S/C12H14ClNO3/c1-3-9(12(15)16-2)4-5-17-11-6-10(13)7-14-8-11/h4,6-8H,3,5H2,1-2H3
InChIKeyVHZLBCCZQBNUSI-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.62
Rot. Bonds5

About methyl 4-[(5-chloro-3-pyridinyl)oxy]-2-ethylbut-2-enoate

methyl 4-[(5-chloro-3-pyridinyl)oxy]-2-ethylbut-2-enoate (PubChem CID 77101807) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is methyl 4-[(5-chloro-3-pyridinyl)oxy]-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[(5-chloro-3-pyridinyl)oxy]-2-ethylbut-2-enoate
PubChem CID77101807
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Namemethyl 4-[(5-chloro-3-pyridinyl)oxy]-2-ethylbut-2-enoate
SMILESCCC(=CCOc1cncc(Cl)c1)C(=O)OC
InChIInChI=1S/C12H14ClNO3/c1-3-9(12(15)16-2)4-5-17-11-6-10(13)7-14-8-11/h4,6-8H,3,5H2,1-2H3
InChIKeyVHZLBCCZQBNUSI-UHFFFAOYSA-N
XLogP2.62
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(5-chloro-3-pyridinyl)oxy]-2-ethylbut-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 4-(5-chloro-2-methylphenoxy)-2-ethylbut-2-enoate
CID 77100813
methyl 4-(2-bromo-4-chlorophenoxy)-2-ethylbut-2-enoate
CID 77100505
methyl (Z)-4-(4-bromo-3-methylphenoxy)-2-ethylbut-2-enoate
CID 83133070
methyl 4-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-ethylbut-2-enoate
CID 77100918
4-[(5-chloro-3-pyridinyl)oxy]butanehydrazide
CID 64601650
methyl 4-(2,6-dimethoxy-4-methylphenoxy)-2-ethylbut-2-enoate
CID 77101024
methyl 2-bromo-3-[(5-chloro-3-pyridinyl)oxy]propanoate
CID 81092460
methyl 4-(2,4-difluorophenoxy)-2-ethylbut-2-enoate
CID 77100526
methyl 4-ethoxy-2-ethylbut-2-enoate
CID 77100412
methyl (Z)-2-ethyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]but-2-enoate
CID 114939880
methyl (Z)-2-ethyl-4-(pyridin-3-ylmethoxy)but-2-enoate
CID 83214559
3-chloro-5-(4-chlorobutoxy)pyridine
CID 64601364

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-chloro-3-pyridinyl)oxy]-2-ethylbut-2-enoate?
The IUPAC name of methyl 4-[(5-chloro-3-pyridinyl)oxy]-2-ethylbut-2-enoate (CID 77101807) is methyl 4-[(5-chloro-3-pyridinyl)oxy]-2-ethylbut-2-enoate.
What is the SMILES notation for methyl 4-[(5-chloro-3-pyridinyl)oxy]-2-ethylbut-2-enoate?
The canonical SMILES for methyl 4-[(5-chloro-3-pyridinyl)oxy]-2-ethylbut-2-enoate is CCC(=CCOc1cncc(Cl)c1)C(=O)OC.
What is the InChIKey of methyl 4-[(5-chloro-3-pyridinyl)oxy]-2-ethylbut-2-enoate?
The InChIKey is VHZLBCCZQBNUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-3-9(12(15)16-2)4-5-17-11-6-10(13)7-14-8-11/h4,6-8H,3,5H2,1-2H3.
What are the key properties of methyl 4-[(5-chloro-3-pyridinyl)oxy]-2-ethylbut-2-enoate?
methyl 4-[(5-chloro-3-pyridinyl)oxy]-2-ethylbut-2-enoate has a molecular weight of 255.70 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-chloro-3-pyridinyl)oxy]-2-ethylbut-2-enoate is sourced from PubChem (CID 77101807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).