ethane;methyl 2-(2-but-3-enoxypyrimidin-4-yl)benzoate

C18H22N2O3 — CID 145437469

IUPACethane;methyl 2-(2-but-3-enoxypyrimidin-4-yl)benzoate
SMILESC=CCCOc1nccc(-c2ccccc2C(=O)OC)n1.CC
InChIInChI=1S/C16H16N2O3.C2H6/c1-3-4-11-21-16-17-10-9-14(18-16)12-7-5-6-8-13(12)15(19)20-2;1-2/h3,5-10H,1,4,11H2,2H3;1-2H3
InChIKeyVELHXPGFPZWULK-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.91
Rot. Bonds6

About ethane;methyl 2-(2-but-3-enoxypyrimidin-4-yl)benzoate

ethane;methyl 2-(2-but-3-enoxypyrimidin-4-yl)benzoate (PubChem CID 145437469) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is ethane;methyl 2-(2-but-3-enoxypyrimidin-4-yl)benzoate.

Molecular Properties

Compound Nameethane;methyl 2-(2-but-3-enoxypyrimidin-4-yl)benzoate
PubChem CID145437469
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Nameethane;methyl 2-(2-but-3-enoxypyrimidin-4-yl)benzoate
SMILESC=CCCOc1nccc(-c2ccccc2C(=O)OC)n1.CC
InChIInChI=1S/C16H16N2O3.C2H6/c1-3-4-11-21-16-17-10-9-14(18-16)12-7-5-6-8-13(12)15(19)20-2;1-2/h3,5-10H,1,4,11H2,2H3;1-2H3
InChIKeyVELHXPGFPZWULK-UHFFFAOYSA-N
XLogP3.91
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-but-3-enoxypyrimidin-4-yl)-N-[1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]benzamide
CID 145437481
2-but-3-enoxypyrimidine-4-carboxylic acid
CID 107554637
methyl 2-(3-but-3-enyl-4-methoxyphenyl)benzoate
CID 101362622
methyl 2-but-3-enoxy-5-methylbenzoate
CID 90317571
2-but-3-enoxypyridine-3-carboxylic acid
CID 43128784
methyl 2-(6-chloropyrazin-2-yl)benzoate
CID 162718783
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-[5-(bromomethyl)-1-methylpyrazol-3-yl]benzoate
CID 175002347
methyl 2-ethenoxybenzoate
CID 66368826
methyl 2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)benzoate
CID 12789660
methyl 2-[4-[(3-but-3-enyl-5-methoxy-4-methylpyrazol-1-yl)methyl]phenyl]benzoate
CID 19023938
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-(2-but-3-enoxypyrimidin-4-yl)benzoate?
The IUPAC name of ethane;methyl 2-(2-but-3-enoxypyrimidin-4-yl)benzoate (CID 145437469) is ethane;methyl 2-(2-but-3-enoxypyrimidin-4-yl)benzoate.
What is the SMILES notation for ethane;methyl 2-(2-but-3-enoxypyrimidin-4-yl)benzoate?
The canonical SMILES for ethane;methyl 2-(2-but-3-enoxypyrimidin-4-yl)benzoate is C=CCCOc1nccc(-c2ccccc2C(=O)OC)n1.CC.
What is the InChIKey of ethane;methyl 2-(2-but-3-enoxypyrimidin-4-yl)benzoate?
The InChIKey is VELHXPGFPZWULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3.C2H6/c1-3-4-11-21-16-17-10-9-14(18-16)12-7-5-6-8-13(12)15(19)20-2;1-2/h3,5-10H,1,4,11H2,2H3;1-2H3.
What are the key properties of ethane;methyl 2-(2-but-3-enoxypyrimidin-4-yl)benzoate?
ethane;methyl 2-(2-but-3-enoxypyrimidin-4-yl)benzoate has a molecular weight of 314.39 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-(2-but-3-enoxypyrimidin-4-yl)benzoate is sourced from PubChem (CID 145437469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).