[(3,5-dichlorophenyl)carbamoyl-ethoxycarbonylamino] 2-methylprop-2-enoate

C14H14Cl2N2O5 — CID 174909899

IUPAC[(3,5-dichlorophenyl)carbamoyl-ethoxycarbonylamino] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)ON(C(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)OCC
InChIInChI=1S/C14H14Cl2N2O5/c1-4-22-14(21)18(23-12(19)8(2)3)13(20)17-11-6-9(15)5-10(16)7-11/h5-7H,2,4H2,1,3H3,(H,17,20)
InChIKeyLRRSAZJHJZBYLF-UHFFFAOYSA-N
MW361.18 g/mol
LogP4.02
Rot. Bonds3

About [(3,5-dichlorophenyl)carbamoyl-ethoxycarbonylamino] 2-methylprop-2-enoate

[(3,5-dichlorophenyl)carbamoyl-ethoxycarbonylamino] 2-methylprop-2-enoate (PubChem CID 174909899) has the molecular formula C14H14Cl2N2O5 and a molecular weight of 361.18 g/mol. Its IUPAC name is [(3,5-dichlorophenyl)carbamoyl-ethoxycarbonylamino] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(3,5-dichlorophenyl)carbamoyl-ethoxycarbonylamino] 2-methylprop-2-enoate
PubChem CID174909899
Molecular FormulaC14H14Cl2N2O5
Molecular Weight361.18 g/mol
Exact Mass360.03
IUPAC Name[(3,5-dichlorophenyl)carbamoyl-ethoxycarbonylamino] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)ON(C(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)OCC
InChIInChI=1S/C14H14Cl2N2O5/c1-4-22-14(21)18(23-12(19)8(2)3)13(20)17-11-6-9(15)5-10(16)7-11/h5-7H,2,4H2,1,3H3,(H,17,20)
InChIKeyLRRSAZJHJZBYLF-UHFFFAOYSA-N
XLogP4.02
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.18
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3,5-dichlorophenyl)carbamoyl-ethoxycarbonylamino] 2-methylprop-2-enoate?
The IUPAC name of [(3,5-dichlorophenyl)carbamoyl-ethoxycarbonylamino] 2-methylprop-2-enoate (CID 174909899) is [(3,5-dichlorophenyl)carbamoyl-ethoxycarbonylamino] 2-methylprop-2-enoate.
What is the SMILES notation for [(3,5-dichlorophenyl)carbamoyl-ethoxycarbonylamino] 2-methylprop-2-enoate?
The canonical SMILES for [(3,5-dichlorophenyl)carbamoyl-ethoxycarbonylamino] 2-methylprop-2-enoate is C=C(C)C(=O)ON(C(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)OCC.
What is the InChIKey of [(3,5-dichlorophenyl)carbamoyl-ethoxycarbonylamino] 2-methylprop-2-enoate?
The InChIKey is LRRSAZJHJZBYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O5/c1-4-22-14(21)18(23-12(19)8(2)3)13(20)17-11-6-9(15)5-10(16)7-11/h5-7H,2,4H2,1,3H3,(H,17,20).
What are the key properties of [(3,5-dichlorophenyl)carbamoyl-ethoxycarbonylamino] 2-methylprop-2-enoate?
[(3,5-dichlorophenyl)carbamoyl-ethoxycarbonylamino] 2-methylprop-2-enoate has a molecular weight of 361.18 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,5-dichlorophenyl)carbamoyl-ethoxycarbonylamino] 2-methylprop-2-enoate is sourced from PubChem (CID 174909899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).