ethyl 6-(4-ethoxy-4-oxobut-1-enyl)pyridine-2-carboxylate

C14H17NO4 — CID 170796783

IUPACethyl 6-(4-ethoxy-4-oxobut-1-enyl)pyridine-2-carboxylate
SMILESCCOC(=O)CC=Cc1cccc(C(=O)OCC)n1
InChIInChI=1S/C14H17NO4/c1-3-18-13(16)10-6-8-11-7-5-9-12(15-11)14(17)19-4-2/h5-9H,3-4,10H2,1-2H3
InChIKeyWXCZYZNNMFUNRR-UHFFFAOYSA-N
MW263.29 g/mol
LogP2.22
Rot. Bonds6

About ethyl 6-(4-ethoxy-4-oxobut-1-enyl)pyridine-2-carboxylate

ethyl 6-(4-ethoxy-4-oxobut-1-enyl)pyridine-2-carboxylate (PubChem CID 170796783) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is ethyl 6-(4-ethoxy-4-oxobut-1-enyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-ethoxy-4-oxobut-1-enyl)pyridine-2-carboxylate
PubChem CID170796783
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Nameethyl 6-(4-ethoxy-4-oxobut-1-enyl)pyridine-2-carboxylate
SMILESCCOC(=O)CC=Cc1cccc(C(=O)OCC)n1
InChIInChI=1S/C14H17NO4/c1-3-18-13(16)10-6-8-11-7-5-9-12(15-11)14(17)19-4-2/h5-9H,3-4,10H2,1-2H3
InChIKeyWXCZYZNNMFUNRR-UHFFFAOYSA-N
XLogP2.22
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(6-amino-2-pyridinyl)but-3-enoate
CID 170795572
methyl 6-(3-hydroxyprop-1-enyl)pyridine-2-carboxylate
CID 169453691
ethyl 4-(3-amino-6-methyl-2-pyridinyl)but-3-enoate
CID 170795786
ethyl 4-(3-chlorophenyl)but-3-enoate
CID 170795542
ethyl 6-bromopyridine-2-carboxylate
CID 2758810
ethyl 3-(6-carbamoyl-2-pyridinyl)prop-2-enoate
CID 169480330
ethyl 4-(4-ethylphenyl)but-3-enoate
CID 170795670
methyl 6-(3-acetamidoprop-1-enyl)pyridine-2-carboxylate
CID 169465889
ethyl 4-isoquinolin-1-ylbut-3-enoate
CID 170796327
6-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid
CID 170796204
ethyl 6-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]pyridine-2-carboxylate
CID 166521132
ethyl 4-(2-methylphenyl)but-3-enoate
CID 86054840

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-ethoxy-4-oxobut-1-enyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 6-(4-ethoxy-4-oxobut-1-enyl)pyridine-2-carboxylate (CID 170796783) is ethyl 6-(4-ethoxy-4-oxobut-1-enyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-(4-ethoxy-4-oxobut-1-enyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-(4-ethoxy-4-oxobut-1-enyl)pyridine-2-carboxylate is CCOC(=O)CC=Cc1cccc(C(=O)OCC)n1.
What is the InChIKey of ethyl 6-(4-ethoxy-4-oxobut-1-enyl)pyridine-2-carboxylate?
The InChIKey is WXCZYZNNMFUNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-3-18-13(16)10-6-8-11-7-5-9-12(15-11)14(17)19-4-2/h5-9H,3-4,10H2,1-2H3.
What are the key properties of ethyl 6-(4-ethoxy-4-oxobut-1-enyl)pyridine-2-carboxylate?
ethyl 6-(4-ethoxy-4-oxobut-1-enyl)pyridine-2-carboxylate has a molecular weight of 263.29 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-ethoxy-4-oxobut-1-enyl)pyridine-2-carboxylate is sourced from PubChem (CID 170796783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).