[2-oxo-2-(prop-2-enylamino)ethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate

C18H25NO4 — CID 2531107

IUPAC[2-oxo-2-(prop-2-enylamino)ethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate
SMILESC=CCNC(=O)COC(=O)c1cc(C(C)C)cc(C(C)C)c1O
InChIInChI=1S/C18H25NO4/c1-6-7-19-16(20)10-23-18(22)15-9-13(11(2)3)8-14(12(4)5)17(15)21/h6,8-9,11-12,21H,1,7,10H2,2-5H3,(H,19,20)
InChIKeyCIJKVEBPDBMVSP-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.10
Rot. Bonds7

About [2-oxo-2-(prop-2-enylamino)ethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate

[2-oxo-2-(prop-2-enylamino)ethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate (PubChem CID 2531107) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylamino)ethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylamino)ethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate
PubChem CID2531107
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name[2-oxo-2-(prop-2-enylamino)ethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate
SMILESC=CCNC(=O)COC(=O)c1cc(C(C)C)cc(C(C)C)c1O
InChIInChI=1S/C18H25NO4/c1-6-7-19-16(20)10-23-18(22)15-9-13(11(2)3)8-14(12(4)5)17(15)21/h6,8-9,11-12,21H,1,7,10H2,2-5H3,(H,19,20)
InChIKeyCIJKVEBPDBMVSP-UHFFFAOYSA-N
XLogP3.10
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-oxo-2-(prop-2-enylamino)ethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate 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

[2-(2-methylpropylamino)-2-oxoethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate
CID 2531108
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate
CID 2650749
[2-(dimethylamino)-2-oxoethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate
CID 18078321
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate
CID 8809104
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate
CID 8809094
[2-oxo-2-(prop-2-enylamino)ethyl] 2,4-dihydroxybenzoate
CID 2645392
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate
CID 4681469
[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate
CID 8828538
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2,4-di(propan-2-yl)benzoate
CID 8561648
[(3R)-3-cyano-4-imino-2-oxopentyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate
CID 7983461
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2,4-di(propan-2-yl)benzoate
CID 8561645
[2-oxo-2-(prop-2-enylamino)ethyl] 2-bromobenzoate
CID 2623905

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylamino)ethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate?
The IUPAC name of [2-oxo-2-(prop-2-enylamino)ethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate (CID 2531107) is [2-oxo-2-(prop-2-enylamino)ethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylamino)ethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate?
The canonical SMILES for [2-oxo-2-(prop-2-enylamino)ethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate is C=CCNC(=O)COC(=O)c1cc(C(C)C)cc(C(C)C)c1O.
What is the InChIKey of [2-oxo-2-(prop-2-enylamino)ethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate?
The InChIKey is CIJKVEBPDBMVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-6-7-19-16(20)10-23-18(22)15-9-13(11(2)3)8-14(12(4)5)17(15)21/h6,8-9,11-12,21H,1,7,10H2,2-5H3,(H,19,20).
What are the key properties of [2-oxo-2-(prop-2-enylamino)ethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate?
[2-oxo-2-(prop-2-enylamino)ethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate has a molecular weight of 319.40 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylamino)ethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate is sourced from PubChem (CID 2531107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).