prop-2-enyl 4-(naphthalen-1-ylamino)-4-oxobutanoate

C17H17NO3 — CID 2054601

IUPACprop-2-enyl 4-(naphthalen-1-ylamino)-4-oxobutanoate
SMILESC=CCOC(=O)CCC(=O)Nc1cccc2ccccc12
InChIInChI=1S/C17H17NO3/c1-2-12-21-17(20)11-10-16(19)18-15-9-5-7-13-6-3-4-8-14(13)15/h2-9H,1,10-12H2,(H,18,19)
InChIKeyZNSXUCSOCZZEQH-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.29
Rot. Bonds6

About prop-2-enyl 4-(naphthalen-1-ylamino)-4-oxobutanoate

prop-2-enyl 4-(naphthalen-1-ylamino)-4-oxobutanoate (PubChem CID 2054601) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is prop-2-enyl 4-(naphthalen-1-ylamino)-4-oxobutanoate.

Molecular Properties

Compound Nameprop-2-enyl 4-(naphthalen-1-ylamino)-4-oxobutanoate
PubChem CID2054601
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Nameprop-2-enyl 4-(naphthalen-1-ylamino)-4-oxobutanoate
SMILESC=CCOC(=O)CCC(=O)Nc1cccc2ccccc12
InChIInChI=1S/C17H17NO3/c1-2-12-21-17(20)11-10-16(19)18-15-9-5-7-13-6-3-4-8-14(13)15/h2-9H,1,10-12H2,(H,18,19)
InChIKeyZNSXUCSOCZZEQH-UHFFFAOYSA-N
XLogP3.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-(naphthalen-1-ylamino)-4-oxobutanoate?
The IUPAC name of prop-2-enyl 4-(naphthalen-1-ylamino)-4-oxobutanoate (CID 2054601) is prop-2-enyl 4-(naphthalen-1-ylamino)-4-oxobutanoate.
What is the SMILES notation for prop-2-enyl 4-(naphthalen-1-ylamino)-4-oxobutanoate?
The canonical SMILES for prop-2-enyl 4-(naphthalen-1-ylamino)-4-oxobutanoate is C=CCOC(=O)CCC(=O)Nc1cccc2ccccc12.
What is the InChIKey of prop-2-enyl 4-(naphthalen-1-ylamino)-4-oxobutanoate?
The InChIKey is ZNSXUCSOCZZEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-2-12-21-17(20)11-10-16(19)18-15-9-5-7-13-6-3-4-8-14(13)15/h2-9H,1,10-12H2,(H,18,19).
What are the key properties of prop-2-enyl 4-(naphthalen-1-ylamino)-4-oxobutanoate?
prop-2-enyl 4-(naphthalen-1-ylamino)-4-oxobutanoate has a molecular weight of 283.33 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-(naphthalen-1-ylamino)-4-oxobutanoate is sourced from PubChem (CID 2054601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).