methyl 4-(2,6-dichloroanilino)-3-methoxy-4-oxobutanoate

C12H13Cl2NO4 — CID 57048751

IUPACmethyl 4-(2,6-dichloroanilino)-3-methoxy-4-oxobutanoate
SMILESCOC(=O)CC(OC)C(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C12H13Cl2NO4/c1-18-9(6-10(16)19-2)12(17)15-11-7(13)4-3-5-8(11)14/h3-5,9H,6H2,1-2H3,(H,15,17)
InChIKeyCUNJPKCNBQFSFM-UHFFFAOYSA-N
MW306.14 g/mol
LogP2.51
Rot. Bonds5

About methyl 4-(2,6-dichloroanilino)-3-methoxy-4-oxobutanoate

methyl 4-(2,6-dichloroanilino)-3-methoxy-4-oxobutanoate (PubChem CID 57048751) has the molecular formula C12H13Cl2NO4 and a molecular weight of 306.14 g/mol. Its IUPAC name is methyl 4-(2,6-dichloroanilino)-3-methoxy-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(2,6-dichloroanilino)-3-methoxy-4-oxobutanoate
PubChem CID57048751
Molecular FormulaC12H13Cl2NO4
Molecular Weight306.14 g/mol
Exact Mass305.02
IUPAC Namemethyl 4-(2,6-dichloroanilino)-3-methoxy-4-oxobutanoate
SMILESCOC(=O)CC(OC)C(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C12H13Cl2NO4/c1-18-9(6-10(16)19-2)12(17)15-11-7(13)4-3-5-8(11)14/h3-5,9H,6H2,1-2H3,(H,15,17)
InChIKeyCUNJPKCNBQFSFM-UHFFFAOYSA-N
XLogP2.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.14
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,6-dichloroanilino)-3-methoxy-4-oxobutanoate?
The IUPAC name of methyl 4-(2,6-dichloroanilino)-3-methoxy-4-oxobutanoate (CID 57048751) is methyl 4-(2,6-dichloroanilino)-3-methoxy-4-oxobutanoate.
What is the SMILES notation for methyl 4-(2,6-dichloroanilino)-3-methoxy-4-oxobutanoate?
The canonical SMILES for methyl 4-(2,6-dichloroanilino)-3-methoxy-4-oxobutanoate is COC(=O)CC(OC)C(=O)Nc1c(Cl)cccc1Cl.
What is the InChIKey of methyl 4-(2,6-dichloroanilino)-3-methoxy-4-oxobutanoate?
The InChIKey is CUNJPKCNBQFSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO4/c1-18-9(6-10(16)19-2)12(17)15-11-7(13)4-3-5-8(11)14/h3-5,9H,6H2,1-2H3,(H,15,17).
What are the key properties of methyl 4-(2,6-dichloroanilino)-3-methoxy-4-oxobutanoate?
methyl 4-(2,6-dichloroanilino)-3-methoxy-4-oxobutanoate has a molecular weight of 306.14 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,6-dichloroanilino)-3-methoxy-4-oxobutanoate is sourced from PubChem (CID 57048751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).