(2,4,6-trichlorophenyl) (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate

C13H10Cl3NO3 — CID 91715827

IUPAC(2,4,6-trichlorophenyl) (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate
SMILESC=CCNC(=O)/C=C/C(=O)Oc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C13H10Cl3NO3/c1-2-5-17-11(18)3-4-12(19)20-13-9(15)6-8(14)7-10(13)16/h2-4,6-7H,1,5H2,(H,17,18)/b4-3+
InChIKeyDFLOCRBWCZQWAR-ONEGZZNKSA-N
MW334.59 g/mol
LogP3.41
Rot. Bonds5

About (2,4,6-trichlorophenyl) (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate

(2,4,6-trichlorophenyl) (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate (PubChem CID 91715827) has the molecular formula C13H10Cl3NO3 and a molecular weight of 334.59 g/mol. Its IUPAC name is (2,4,6-trichlorophenyl) (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate.

Molecular Properties

Compound Name(2,4,6-trichlorophenyl) (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate
PubChem CID91715827
Molecular FormulaC13H10Cl3NO3
Molecular Weight334.59 g/mol
Exact Mass332.97
IUPAC Name(2,4,6-trichlorophenyl) (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate
SMILESC=CCNC(=O)/C=C/C(=O)Oc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C13H10Cl3NO3/c1-2-5-17-11(18)3-4-12(19)20-13-9(15)6-8(14)7-10(13)16/h2-4,6-7H,1,5H2,(H,17,18)/b4-3+
InChIKeyDFLOCRBWCZQWAR-ONEGZZNKSA-N
XLogP3.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.59
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trichlorophenyl) (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate?
The IUPAC name of (2,4,6-trichlorophenyl) (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate (CID 91715827) is (2,4,6-trichlorophenyl) (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate.
What is the SMILES notation for (2,4,6-trichlorophenyl) (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate?
The canonical SMILES for (2,4,6-trichlorophenyl) (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate is C=CCNC(=O)/C=C/C(=O)Oc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of (2,4,6-trichlorophenyl) (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate?
The InChIKey is DFLOCRBWCZQWAR-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H10Cl3NO3/c1-2-5-17-11(18)3-4-12(19)20-13-9(15)6-8(14)7-10(13)16/h2-4,6-7H,1,5H2,(H,17,18)/b4-3+.
What are the key properties of (2,4,6-trichlorophenyl) (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate?
(2,4,6-trichlorophenyl) (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate has a molecular weight of 334.59 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trichlorophenyl) (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate is sourced from PubChem (CID 91715827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).