prop-2-enyl 2-[(methoxycarbonylamino)-naphthalen-2-ylmethyl]-3-oxobutanoate

C20H21NO5 — CID 16759011

IUPACprop-2-enyl 2-[(methoxycarbonylamino)-naphthalen-2-ylmethyl]-3-oxobutanoate
SMILESC=CCOC(=O)C(C(C)=O)C(NC(=O)OC)c1ccc2ccccc2c1
InChIInChI=1S/C20H21NO5/c1-4-11-26-19(23)17(13(2)22)18(21-20(24)25-3)16-10-9-14-7-5-6-8-15(14)12-16/h4-10,12,17-18H,1,11H2,2-3H3,(H,21,24)
InChIKeyZLBUXOKGIKETAF-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.17
Rot. Bonds7

About prop-2-enyl 2-[(methoxycarbonylamino)-naphthalen-2-ylmethyl]-3-oxobutanoate

prop-2-enyl 2-[(methoxycarbonylamino)-naphthalen-2-ylmethyl]-3-oxobutanoate (PubChem CID 16759011) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is prop-2-enyl 2-[(methoxycarbonylamino)-naphthalen-2-ylmethyl]-3-oxobutanoate.

Molecular Properties

Compound Nameprop-2-enyl 2-[(methoxycarbonylamino)-naphthalen-2-ylmethyl]-3-oxobutanoate
PubChem CID16759011
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Nameprop-2-enyl 2-[(methoxycarbonylamino)-naphthalen-2-ylmethyl]-3-oxobutanoate
SMILESC=CCOC(=O)C(C(C)=O)C(NC(=O)OC)c1ccc2ccccc2c1
InChIInChI=1S/C20H21NO5/c1-4-11-26-19(23)17(13(2)22)18(21-20(24)25-3)16-10-9-14-7-5-6-8-15(14)12-16/h4-10,12,17-18H,1,11H2,2-3H3,(H,21,24)
InChIKeyZLBUXOKGIKETAF-UHFFFAOYSA-N
XLogP3.17
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(methoxycarbonylamino)-naphthalen-2-ylmethyl]-3-oxobutanoate?
The IUPAC name of prop-2-enyl 2-[(methoxycarbonylamino)-naphthalen-2-ylmethyl]-3-oxobutanoate (CID 16759011) is prop-2-enyl 2-[(methoxycarbonylamino)-naphthalen-2-ylmethyl]-3-oxobutanoate.
What is the SMILES notation for prop-2-enyl 2-[(methoxycarbonylamino)-naphthalen-2-ylmethyl]-3-oxobutanoate?
The canonical SMILES for prop-2-enyl 2-[(methoxycarbonylamino)-naphthalen-2-ylmethyl]-3-oxobutanoate is C=CCOC(=O)C(C(C)=O)C(NC(=O)OC)c1ccc2ccccc2c1.
What is the InChIKey of prop-2-enyl 2-[(methoxycarbonylamino)-naphthalen-2-ylmethyl]-3-oxobutanoate?
The InChIKey is ZLBUXOKGIKETAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-4-11-26-19(23)17(13(2)22)18(21-20(24)25-3)16-10-9-14-7-5-6-8-15(14)12-16/h4-10,12,17-18H,1,11H2,2-3H3,(H,21,24).
What are the key properties of prop-2-enyl 2-[(methoxycarbonylamino)-naphthalen-2-ylmethyl]-3-oxobutanoate?
prop-2-enyl 2-[(methoxycarbonylamino)-naphthalen-2-ylmethyl]-3-oxobutanoate has a molecular weight of 355.39 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[(methoxycarbonylamino)-naphthalen-2-ylmethyl]-3-oxobutanoate is sourced from PubChem (CID 16759011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).