ethyl 3-[(2,6-difluorobenzoyl)amino]-2-methyliminobut-3-enoate

C14H14F2N2O3 — CID 118297454

IUPACethyl 3-[(2,6-difluorobenzoyl)amino]-2-methyliminobut-3-enoate
SMILESC=C(NC(=O)c1c(F)cccc1F)/C(=N/C)C(=O)OCC
InChIInChI=1S/C14H14F2N2O3/c1-4-21-14(20)12(17-3)8(2)18-13(19)11-9(15)6-5-7-10(11)16/h5-7H,2,4H2,1,3H3,(H,18,19)/b17-12-
InChIKeyCZZORFABHOLPOH-ATVHPVEESA-N
MW296.27 g/mol
LogP1.84
Rot. Bonds5

About ethyl 3-[(2,6-difluorobenzoyl)amino]-2-methyliminobut-3-enoate

ethyl 3-[(2,6-difluorobenzoyl)amino]-2-methyliminobut-3-enoate (PubChem CID 118297454) has the molecular formula C14H14F2N2O3 and a molecular weight of 296.27 g/mol. Its IUPAC name is ethyl 3-[(2,6-difluorobenzoyl)amino]-2-methyliminobut-3-enoate.

Molecular Properties

Compound Nameethyl 3-[(2,6-difluorobenzoyl)amino]-2-methyliminobut-3-enoate
PubChem CID118297454
Molecular FormulaC14H14F2N2O3
Molecular Weight296.27 g/mol
Exact Mass296.10
IUPAC Nameethyl 3-[(2,6-difluorobenzoyl)amino]-2-methyliminobut-3-enoate
SMILESC=C(NC(=O)c1c(F)cccc1F)/C(=N/C)C(=O)OCC
InChIInChI=1S/C14H14F2N2O3/c1-4-21-14(20)12(17-3)8(2)18-13(19)11-9(15)6-5-7-10(11)16/h5-7H,2,4H2,1,3H3,(H,18,19)/b17-12-
InChIKeyCZZORFABHOLPOH-ATVHPVEESA-N
XLogP1.84
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2,6-difluorobenzoyl)amino]-2-methyliminobut-3-enoate?
The IUPAC name of ethyl 3-[(2,6-difluorobenzoyl)amino]-2-methyliminobut-3-enoate (CID 118297454) is ethyl 3-[(2,6-difluorobenzoyl)amino]-2-methyliminobut-3-enoate.
What is the SMILES notation for ethyl 3-[(2,6-difluorobenzoyl)amino]-2-methyliminobut-3-enoate?
The canonical SMILES for ethyl 3-[(2,6-difluorobenzoyl)amino]-2-methyliminobut-3-enoate is C=C(NC(=O)c1c(F)cccc1F)/C(=N/C)C(=O)OCC.
What is the InChIKey of ethyl 3-[(2,6-difluorobenzoyl)amino]-2-methyliminobut-3-enoate?
The InChIKey is CZZORFABHOLPOH-ATVHPVEESA-N. The full InChI is InChI=1S/C14H14F2N2O3/c1-4-21-14(20)12(17-3)8(2)18-13(19)11-9(15)6-5-7-10(11)16/h5-7H,2,4H2,1,3H3,(H,18,19)/b17-12-.
What are the key properties of ethyl 3-[(2,6-difluorobenzoyl)amino]-2-methyliminobut-3-enoate?
ethyl 3-[(2,6-difluorobenzoyl)amino]-2-methyliminobut-3-enoate has a molecular weight of 296.27 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,6-difluorobenzoyl)amino]-2-methyliminobut-3-enoate is sourced from PubChem (CID 118297454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).