ethyl 4-(3,4-dichloroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate

C16H17Cl2NO3 — CID 15186956

IUPACethyl 4-(3,4-dichloroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(Nc2ccc(Cl)c(Cl)c2)CC1C
InChIInChI=1S/C16H17Cl2NO3/c1-3-22-16(21)15-9(2)6-11(8-14(15)20)19-10-4-5-12(17)13(18)7-10/h4-5,7-9,15,19H,3,6H2,1-2H3
InChIKeyAPFNHKCTTYSMBW-UHFFFAOYSA-N
MW342.22 g/mol
LogP4.08
Rot. Bonds4

About ethyl 4-(3,4-dichloroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate

ethyl 4-(3,4-dichloroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 15186956) has the molecular formula C16H17Cl2NO3 and a molecular weight of 342.22 g/mol. Its IUPAC name is ethyl 4-(3,4-dichloroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,4-dichloroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID15186956
Molecular FormulaC16H17Cl2NO3
Molecular Weight342.22 g/mol
Exact Mass341.06
IUPAC Nameethyl 4-(3,4-dichloroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(Nc2ccc(Cl)c(Cl)c2)CC1C
InChIInChI=1S/C16H17Cl2NO3/c1-3-22-16(21)15-9(2)6-11(8-14(15)20)19-10-4-5-12(17)13(18)7-10/h4-5,7-9,15,19H,3,6H2,1-2H3
InChIKeyAPFNHKCTTYSMBW-UHFFFAOYSA-N
XLogP4.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-dichloroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-(3,4-dichloroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate (CID 15186956) is ethyl 4-(3,4-dichloroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-(3,4-dichloroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-(3,4-dichloroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(Nc2ccc(Cl)c(Cl)c2)CC1C.
What is the InChIKey of ethyl 4-(3,4-dichloroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is APFNHKCTTYSMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NO3/c1-3-22-16(21)15-9(2)6-11(8-14(15)20)19-10-4-5-12(17)13(18)7-10/h4-5,7-9,15,19H,3,6H2,1-2H3.
What are the key properties of ethyl 4-(3,4-dichloroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
ethyl 4-(3,4-dichloroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 342.22 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-dichloroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 15186956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).