prop-2-enyl 4-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-1H-pyridin-3-yl]benzoate

C21H23NO5 — CID 70209233

IUPACprop-2-enyl 4-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-1H-pyridin-3-yl]benzoate
SMILESC=CCOC(=O)c1ccc(-c2c[nH]c(=O)c(CC(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C21H23NO5/c1-5-10-26-20(25)15-8-6-14(7-9-15)17-11-16(19(24)22-13-17)12-18(23)27-21(2,3)4/h5-9,11,13H,1,10,12H2,2-4H3,(H,22,24)
InChIKeyKWCWUBISFLSLLR-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.27
Rot. Bonds6

About prop-2-enyl 4-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-1H-pyridin-3-yl]benzoate

prop-2-enyl 4-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-1H-pyridin-3-yl]benzoate (PubChem CID 70209233) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is prop-2-enyl 4-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-1H-pyridin-3-yl]benzoate.

Molecular Properties

Compound Nameprop-2-enyl 4-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-1H-pyridin-3-yl]benzoate
PubChem CID70209233
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Nameprop-2-enyl 4-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-1H-pyridin-3-yl]benzoate
SMILESC=CCOC(=O)c1ccc(-c2c[nH]c(=O)c(CC(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C21H23NO5/c1-5-10-26-20(25)15-8-6-14(7-9-15)17-11-16(19(24)22-13-17)12-18(23)27-21(2,3)4/h5-9,11,13H,1,10,12H2,2-4H3,(H,22,24)
InChIKeyKWCWUBISFLSLLR-UHFFFAOYSA-N
XLogP3.27
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 4-(4-prop-2-enoxycarbonylbenzoyl)benzoate
CID 118619511
4-prop-2-enoxycarbonylbenzoic acid
CID 18349855
prop-2-enyl 4-(4-bromophenyl)benzoate
CID 67763944
3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid
CID 154014889
tert-butyl 4-(4-acetylphenyl)benzoate
CID 143956110
prop-2-enyl 4-[(4-tert-butylbenzoyl)oxymethyl]benzoate
CID 21474565
tert-butyl 4-(3-chloro-5-ethenylphenyl)benzoate
CID 178183576
prop-2-enyl 3-phenylbenzoate
CID 22594829
2-(cyclopropylmethoxy)-1-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]methyl]-4-prop-2-enoxycarbonylbenzene
CID 86720419
5-(4-acetylphenyl)-2-oxo-1H-pyridine-3-carboxylic acid
CID 53223113
tert-butyl 4-(4-ethenyl-3-fluorophenyl)benzoate
CID 178183636
[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl] benzoate
CID 15402794

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-1H-pyridin-3-yl]benzoate?
The IUPAC name of prop-2-enyl 4-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-1H-pyridin-3-yl]benzoate (CID 70209233) is prop-2-enyl 4-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-1H-pyridin-3-yl]benzoate.
What is the SMILES notation for prop-2-enyl 4-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-1H-pyridin-3-yl]benzoate?
The canonical SMILES for prop-2-enyl 4-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-1H-pyridin-3-yl]benzoate is C=CCOC(=O)c1ccc(-c2c[nH]c(=O)c(CC(=O)OC(C)(C)C)c2)cc1.
What is the InChIKey of prop-2-enyl 4-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-1H-pyridin-3-yl]benzoate?
The InChIKey is KWCWUBISFLSLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-5-10-26-20(25)15-8-6-14(7-9-15)17-11-16(19(24)22-13-17)12-18(23)27-21(2,3)4/h5-9,11,13H,1,10,12H2,2-4H3,(H,22,24).
What are the key properties of prop-2-enyl 4-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-1H-pyridin-3-yl]benzoate?
prop-2-enyl 4-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-1H-pyridin-3-yl]benzoate has a molecular weight of 369.42 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-1H-pyridin-3-yl]benzoate is sourced from PubChem (CID 70209233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).