2-[2-carbamoyl-4-(1-chloroethenyl)-5-(methylideneamino)phenoxy]ethyl acetate

C14H15ClN2O4 — CID 153329913

IUPAC2-[2-carbamoyl-4-(1-chloroethenyl)-5-(methylideneamino)phenoxy]ethyl acetate
SMILESC=Nc1cc(OCCOC(C)=O)c(C(N)=O)cc1C(=C)Cl
InChIInChI=1S/C14H15ClN2O4/c1-8(15)10-6-11(14(16)19)13(7-12(10)17-3)21-5-4-20-9(2)18/h6-7H,1,3-5H2,2H3,(H2,16,19)
InChIKeyUPYFIFXRYBHAQZ-UHFFFAOYSA-N
MW310.74 g/mol
LogP2.27
Rot. Bonds7

About 2-[2-carbamoyl-4-(1-chloroethenyl)-5-(methylideneamino)phenoxy]ethyl acetate

2-[2-carbamoyl-4-(1-chloroethenyl)-5-(methylideneamino)phenoxy]ethyl acetate (PubChem CID 153329913) has the molecular formula C14H15ClN2O4 and a molecular weight of 310.74 g/mol. Its IUPAC name is 2-[2-carbamoyl-4-(1-chloroethenyl)-5-(methylideneamino)phenoxy]ethyl acetate.

Molecular Properties

Compound Name2-[2-carbamoyl-4-(1-chloroethenyl)-5-(methylideneamino)phenoxy]ethyl acetate
PubChem CID153329913
Molecular FormulaC14H15ClN2O4
Molecular Weight310.74 g/mol
Exact Mass310.07
IUPAC Name2-[2-carbamoyl-4-(1-chloroethenyl)-5-(methylideneamino)phenoxy]ethyl acetate
SMILESC=Nc1cc(OCCOC(C)=O)c(C(N)=O)cc1C(=C)Cl
InChIInChI=1S/C14H15ClN2O4/c1-8(15)10-6-11(14(16)19)13(7-12(10)17-3)21-5-4-20-9(2)18/h6-7H,1,3-5H2,2H3,(H2,16,19)
InChIKeyUPYFIFXRYBHAQZ-UHFFFAOYSA-N
XLogP2.27
TPSA90.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-carbamoyl-4-(1-chloroethenyl)-5-(methylideneamino)phenoxy]ethyl acetate?
The IUPAC name of 2-[2-carbamoyl-4-(1-chloroethenyl)-5-(methylideneamino)phenoxy]ethyl acetate (CID 153329913) is 2-[2-carbamoyl-4-(1-chloroethenyl)-5-(methylideneamino)phenoxy]ethyl acetate.
What is the SMILES notation for 2-[2-carbamoyl-4-(1-chloroethenyl)-5-(methylideneamino)phenoxy]ethyl acetate?
The canonical SMILES for 2-[2-carbamoyl-4-(1-chloroethenyl)-5-(methylideneamino)phenoxy]ethyl acetate is C=Nc1cc(OCCOC(C)=O)c(C(N)=O)cc1C(=C)Cl.
What is the InChIKey of 2-[2-carbamoyl-4-(1-chloroethenyl)-5-(methylideneamino)phenoxy]ethyl acetate?
The InChIKey is UPYFIFXRYBHAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O4/c1-8(15)10-6-11(14(16)19)13(7-12(10)17-3)21-5-4-20-9(2)18/h6-7H,1,3-5H2,2H3,(H2,16,19).
What are the key properties of 2-[2-carbamoyl-4-(1-chloroethenyl)-5-(methylideneamino)phenoxy]ethyl acetate?
2-[2-carbamoyl-4-(1-chloroethenyl)-5-(methylideneamino)phenoxy]ethyl acetate has a molecular weight of 310.74 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-carbamoyl-4-(1-chloroethenyl)-5-(methylideneamino)phenoxy]ethyl acetate is sourced from PubChem (CID 153329913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).