propan-2-yl 4-(3,5-dichloroanilino)-2-methylidene-4-oxobutanoate

C14H15Cl2NO3 — CID 13342230

IUPACpropan-2-yl 4-(3,5-dichloroanilino)-2-methylidene-4-oxobutanoate
SMILESC=C(CC(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)OC(C)C
InChIInChI=1S/C14H15Cl2NO3/c1-8(2)20-14(19)9(3)4-13(18)17-12-6-10(15)5-11(16)7-12/h5-8H,3-4H2,1-2H3,(H,17,18)
InChIKeyMUTQRWUFRWSIKX-UHFFFAOYSA-N
MW316.18 g/mol
LogP3.83
Rot. Bonds5

About propan-2-yl 4-(3,5-dichloroanilino)-2-methylidene-4-oxobutanoate

propan-2-yl 4-(3,5-dichloroanilino)-2-methylidene-4-oxobutanoate (PubChem CID 13342230) has the molecular formula C14H15Cl2NO3 and a molecular weight of 316.18 g/mol. Its IUPAC name is propan-2-yl 4-(3,5-dichloroanilino)-2-methylidene-4-oxobutanoate.

Molecular Properties

Compound Namepropan-2-yl 4-(3,5-dichloroanilino)-2-methylidene-4-oxobutanoate
PubChem CID13342230
Molecular FormulaC14H15Cl2NO3
Molecular Weight316.18 g/mol
Exact Mass315.04
IUPAC Namepropan-2-yl 4-(3,5-dichloroanilino)-2-methylidene-4-oxobutanoate
SMILESC=C(CC(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)OC(C)C
InChIInChI=1S/C14H15Cl2NO3/c1-8(2)20-14(19)9(3)4-13(18)17-12-6-10(15)5-11(16)7-12/h5-8H,3-4H2,1-2H3,(H,17,18)
InChIKeyMUTQRWUFRWSIKX-UHFFFAOYSA-N
XLogP3.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(3,5-dichloroanilino)-2-methylidene-4-oxobutanoate?
The IUPAC name of propan-2-yl 4-(3,5-dichloroanilino)-2-methylidene-4-oxobutanoate (CID 13342230) is propan-2-yl 4-(3,5-dichloroanilino)-2-methylidene-4-oxobutanoate.
What is the SMILES notation for propan-2-yl 4-(3,5-dichloroanilino)-2-methylidene-4-oxobutanoate?
The canonical SMILES for propan-2-yl 4-(3,5-dichloroanilino)-2-methylidene-4-oxobutanoate is C=C(CC(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4-(3,5-dichloroanilino)-2-methylidene-4-oxobutanoate?
The InChIKey is MUTQRWUFRWSIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2NO3/c1-8(2)20-14(19)9(3)4-13(18)17-12-6-10(15)5-11(16)7-12/h5-8H,3-4H2,1-2H3,(H,17,18).
What are the key properties of propan-2-yl 4-(3,5-dichloroanilino)-2-methylidene-4-oxobutanoate?
propan-2-yl 4-(3,5-dichloroanilino)-2-methylidene-4-oxobutanoate has a molecular weight of 316.18 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(3,5-dichloroanilino)-2-methylidene-4-oxobutanoate is sourced from PubChem (CID 13342230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).