propan-2-yl 2-[[2,4-dichloro-3-(methylcarbamoyl)phenyl]iminomethyl]-3-oxobutanoate

C16H18Cl2N2O4 — CID 54000844

IUPACpropan-2-yl 2-[[2,4-dichloro-3-(methylcarbamoyl)phenyl]iminomethyl]-3-oxobutanoate
SMILESCNC(=O)c1c(Cl)ccc(/N=C/C(C(C)=O)C(=O)OC(C)C)c1Cl
InChIInChI=1S/C16H18Cl2N2O4/c1-8(2)24-16(23)10(9(3)21)7-20-12-6-5-11(17)13(14(12)18)15(22)19-4/h5-8,10H,1-4H3,(H,19,22)/b20-7+
InChIKeyKLMDCEKAMOWFBD-IFRROFPPSA-N
MW373.24 g/mol
LogP3.21
Rot. Bonds6

About propan-2-yl 2-[[2,4-dichloro-3-(methylcarbamoyl)phenyl]iminomethyl]-3-oxobutanoate

propan-2-yl 2-[[2,4-dichloro-3-(methylcarbamoyl)phenyl]iminomethyl]-3-oxobutanoate (PubChem CID 54000844) has the molecular formula C16H18Cl2N2O4 and a molecular weight of 373.24 g/mol. Its IUPAC name is propan-2-yl 2-[[2,4-dichloro-3-(methylcarbamoyl)phenyl]iminomethyl]-3-oxobutanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[[2,4-dichloro-3-(methylcarbamoyl)phenyl]iminomethyl]-3-oxobutanoate
PubChem CID54000844
Molecular FormulaC16H18Cl2N2O4
Molecular Weight373.24 g/mol
Exact Mass372.06
IUPAC Namepropan-2-yl 2-[[2,4-dichloro-3-(methylcarbamoyl)phenyl]iminomethyl]-3-oxobutanoate
SMILESCNC(=O)c1c(Cl)ccc(/N=C/C(C(C)=O)C(=O)OC(C)C)c1Cl
InChIInChI=1S/C16H18Cl2N2O4/c1-8(2)24-16(23)10(9(3)21)7-20-12-6-5-11(17)13(14(12)18)15(22)19-4/h5-8,10H,1-4H3,(H,19,22)/b20-7+
InChIKeyKLMDCEKAMOWFBD-IFRROFPPSA-N
XLogP3.21
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.24
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[2,4-dichloro-3-(methylcarbamoyl)phenyl]iminomethyl]-3-oxobutanoate?
The IUPAC name of propan-2-yl 2-[[2,4-dichloro-3-(methylcarbamoyl)phenyl]iminomethyl]-3-oxobutanoate (CID 54000844) is propan-2-yl 2-[[2,4-dichloro-3-(methylcarbamoyl)phenyl]iminomethyl]-3-oxobutanoate.
What is the SMILES notation for propan-2-yl 2-[[2,4-dichloro-3-(methylcarbamoyl)phenyl]iminomethyl]-3-oxobutanoate?
The canonical SMILES for propan-2-yl 2-[[2,4-dichloro-3-(methylcarbamoyl)phenyl]iminomethyl]-3-oxobutanoate is CNC(=O)c1c(Cl)ccc(/N=C/C(C(C)=O)C(=O)OC(C)C)c1Cl.
What is the InChIKey of propan-2-yl 2-[[2,4-dichloro-3-(methylcarbamoyl)phenyl]iminomethyl]-3-oxobutanoate?
The InChIKey is KLMDCEKAMOWFBD-IFRROFPPSA-N. The full InChI is InChI=1S/C16H18Cl2N2O4/c1-8(2)24-16(23)10(9(3)21)7-20-12-6-5-11(17)13(14(12)18)15(22)19-4/h5-8,10H,1-4H3,(H,19,22)/b20-7+.
What are the key properties of propan-2-yl 2-[[2,4-dichloro-3-(methylcarbamoyl)phenyl]iminomethyl]-3-oxobutanoate?
propan-2-yl 2-[[2,4-dichloro-3-(methylcarbamoyl)phenyl]iminomethyl]-3-oxobutanoate has a molecular weight of 373.24 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[2,4-dichloro-3-(methylcarbamoyl)phenyl]iminomethyl]-3-oxobutanoate is sourced from PubChem (CID 54000844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).