prop-2-enyl 4-(3,5-dichloroanilino)-2-methylidene-4-oxobutanoate

C14H13Cl2NO3 — CID 13003183

IUPACprop-2-enyl 4-(3,5-dichloroanilino)-2-methylidene-4-oxobutanoate
SMILESC=CCOC(=O)C(=C)CC(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H13Cl2NO3/c1-3-4-20-14(19)9(2)5-13(18)17-12-7-10(15)6-11(16)8-12/h3,6-8H,1-2,4-5H2,(H,17,18)
InChIKeyYHNFZYSYPSXAOO-UHFFFAOYSA-N
MW314.17 g/mol
LogP3.61
Rot. Bonds6

About prop-2-enyl 4-(3,5-dichloroanilino)-2-methylidene-4-oxobutanoate

prop-2-enyl 4-(3,5-dichloroanilino)-2-methylidene-4-oxobutanoate (PubChem CID 13003183) has the molecular formula C14H13Cl2NO3 and a molecular weight of 314.17 g/mol. Its IUPAC name is prop-2-enyl 4-(3,5-dichloroanilino)-2-methylidene-4-oxobutanoate.

Molecular Properties

Compound Nameprop-2-enyl 4-(3,5-dichloroanilino)-2-methylidene-4-oxobutanoate
PubChem CID13003183
Molecular FormulaC14H13Cl2NO3
Molecular Weight314.17 g/mol
Exact Mass313.03
IUPAC Nameprop-2-enyl 4-(3,5-dichloroanilino)-2-methylidene-4-oxobutanoate
SMILESC=CCOC(=O)C(=C)CC(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H13Cl2NO3/c1-3-4-20-14(19)9(2)5-13(18)17-12-7-10(15)6-11(16)8-12/h3,6-8H,1-2,4-5H2,(H,17,18)
InChIKeyYHNFZYSYPSXAOO-UHFFFAOYSA-N
XLogP3.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 53.61
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'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-(3,5-dichloroanilino)-2-methylidene-4-oxobutanoate?
The IUPAC name of prop-2-enyl 4-(3,5-dichloroanilino)-2-methylidene-4-oxobutanoate (CID 13003183) is prop-2-enyl 4-(3,5-dichloroanilino)-2-methylidene-4-oxobutanoate.
What is the SMILES notation for prop-2-enyl 4-(3,5-dichloroanilino)-2-methylidene-4-oxobutanoate?
The canonical SMILES for prop-2-enyl 4-(3,5-dichloroanilino)-2-methylidene-4-oxobutanoate is C=CCOC(=O)C(=C)CC(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of prop-2-enyl 4-(3,5-dichloroanilino)-2-methylidene-4-oxobutanoate?
The InChIKey is YHNFZYSYPSXAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO3/c1-3-4-20-14(19)9(2)5-13(18)17-12-7-10(15)6-11(16)8-12/h3,6-8H,1-2,4-5H2,(H,17,18).
What are the key properties of prop-2-enyl 4-(3,5-dichloroanilino)-2-methylidene-4-oxobutanoate?
prop-2-enyl 4-(3,5-dichloroanilino)-2-methylidene-4-oxobutanoate has a molecular weight of 314.17 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-(3,5-dichloroanilino)-2-methylidene-4-oxobutanoate is sourced from PubChem (CID 13003183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).