prop-2-enyl 2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate

C16H18ClNO5 — CID 16759034

IUPACprop-2-enyl 2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate
SMILESC=CCOC(=O)C(C(C)=O)C(NC(=O)OC)c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClNO5/c1-4-9-23-15(20)13(10(2)19)14(18-16(21)22-3)11-5-7-12(17)8-6-11/h4-8,13-14H,1,9H2,2-3H3,(H,18,21)
InChIKeyXRAPUPJIEDDTAV-UHFFFAOYSA-N
MW339.78 g/mol
LogP2.67
Rot. Bonds7

About prop-2-enyl 2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate

prop-2-enyl 2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate (PubChem CID 16759034) has the molecular formula C16H18ClNO5 and a molecular weight of 339.78 g/mol. Its IUPAC name is prop-2-enyl 2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate.

Molecular Properties

Compound Nameprop-2-enyl 2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate
PubChem CID16759034
Molecular FormulaC16H18ClNO5
Molecular Weight339.78 g/mol
Exact Mass339.09
IUPAC Nameprop-2-enyl 2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate
SMILESC=CCOC(=O)C(C(C)=O)C(NC(=O)OC)c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClNO5/c1-4-9-23-15(20)13(10(2)19)14(18-16(21)22-3)11-5-7-12(17)8-6-11/h4-8,13-14H,1,9H2,2-3H3,(H,18,21)
InChIKeyXRAPUPJIEDDTAV-UHFFFAOYSA-N
XLogP2.67
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 52.67
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-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate?
The IUPAC name of prop-2-enyl 2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate (CID 16759034) is prop-2-enyl 2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate.
What is the SMILES notation for prop-2-enyl 2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate?
The canonical SMILES for prop-2-enyl 2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate is C=CCOC(=O)C(C(C)=O)C(NC(=O)OC)c1ccc(Cl)cc1.
What is the InChIKey of prop-2-enyl 2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate?
The InChIKey is XRAPUPJIEDDTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO5/c1-4-9-23-15(20)13(10(2)19)14(18-16(21)22-3)11-5-7-12(17)8-6-11/h4-8,13-14H,1,9H2,2-3H3,(H,18,21).
What are the key properties of prop-2-enyl 2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate?
prop-2-enyl 2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate has a molecular weight of 339.78 g/mol, XLogP of 2.67, 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-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate is sourced from PubChem (CID 16759034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).