[4-[2-methyl-2-(prop-2-enoylamino)propyl]phenyl] 2-oxobutanoate

C17H21NO4 — CID 174975238

IUPAC[4-[2-methyl-2-(prop-2-enoylamino)propyl]phenyl] 2-oxobutanoate
SMILESC=CC(=O)NC(C)(C)Cc1ccc(OC(=O)C(=O)CC)cc1
InChIInChI=1S/C17H21NO4/c1-5-14(19)16(21)22-13-9-7-12(8-10-13)11-17(3,4)18-15(20)6-2/h6-10H,2,5,11H2,1,3-4H3,(H,18,20)
InChIKeySFKFOOQFVQCLMI-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.19
Rot. Bonds7

About [4-[2-methyl-2-(prop-2-enoylamino)propyl]phenyl] 2-oxobutanoate

[4-[2-methyl-2-(prop-2-enoylamino)propyl]phenyl] 2-oxobutanoate (PubChem CID 174975238) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is [4-[2-methyl-2-(prop-2-enoylamino)propyl]phenyl] 2-oxobutanoate.

Molecular Properties

Compound Name[4-[2-methyl-2-(prop-2-enoylamino)propyl]phenyl] 2-oxobutanoate
PubChem CID174975238
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name[4-[2-methyl-2-(prop-2-enoylamino)propyl]phenyl] 2-oxobutanoate
SMILESC=CC(=O)NC(C)(C)Cc1ccc(OC(=O)C(=O)CC)cc1
InChIInChI=1S/C17H21NO4/c1-5-14(19)16(21)22-13-9-7-12(8-10-13)11-17(3,4)18-15(20)6-2/h6-10H,2,5,11H2,1,3-4H3,(H,18,20)
InChIKeySFKFOOQFVQCLMI-UHFFFAOYSA-N
XLogP2.19
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-methyl-2-(prop-2-enoylamino)propyl]phenyl] 2-oxobutanoate?
The IUPAC name of [4-[2-methyl-2-(prop-2-enoylamino)propyl]phenyl] 2-oxobutanoate (CID 174975238) is [4-[2-methyl-2-(prop-2-enoylamino)propyl]phenyl] 2-oxobutanoate.
What is the SMILES notation for [4-[2-methyl-2-(prop-2-enoylamino)propyl]phenyl] 2-oxobutanoate?
The canonical SMILES for [4-[2-methyl-2-(prop-2-enoylamino)propyl]phenyl] 2-oxobutanoate is C=CC(=O)NC(C)(C)Cc1ccc(OC(=O)C(=O)CC)cc1.
What is the InChIKey of [4-[2-methyl-2-(prop-2-enoylamino)propyl]phenyl] 2-oxobutanoate?
The InChIKey is SFKFOOQFVQCLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-5-14(19)16(21)22-13-9-7-12(8-10-13)11-17(3,4)18-15(20)6-2/h6-10H,2,5,11H2,1,3-4H3,(H,18,20).
What are the key properties of [4-[2-methyl-2-(prop-2-enoylamino)propyl]phenyl] 2-oxobutanoate?
[4-[2-methyl-2-(prop-2-enoylamino)propyl]phenyl] 2-oxobutanoate has a molecular weight of 303.36 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-methyl-2-(prop-2-enoylamino)propyl]phenyl] 2-oxobutanoate is sourced from PubChem (CID 174975238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).