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

C17H21NO3 — CID 3073468

IUPACethyl 6-methyl-4-(4-methylanilino)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(Nc2ccc(C)cc2)CC1C
InChIInChI=1S/C17H21NO3/c1-4-21-17(20)16-12(3)9-14(10-15(16)19)18-13-7-5-11(2)6-8-13/h5-8,10,12,16,18H,4,9H2,1-3H3
InChIKeyOIMCHAPNVXTGQK-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.08
Rot. Bonds4

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

ethyl 6-methyl-4-(4-methylanilino)-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 3073468) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl 6-methyl-4-(4-methylanilino)-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-4-(4-methylanilino)-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID3073468
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Nameethyl 6-methyl-4-(4-methylanilino)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(Nc2ccc(C)cc2)CC1C
InChIInChI=1S/C17H21NO3/c1-4-21-17(20)16-12(3)9-14(10-15(16)19)18-13-7-5-11(2)6-8-13/h5-8,10,12,16,18H,4,9H2,1-3H3
InChIKeyOIMCHAPNVXTGQK-UHFFFAOYSA-N
XLogP3.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.08
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 6-methyl-4-(4-methylanilino)-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 6-methyl-4-(4-methylanilino)-2-oxocyclohex-3-ene-1-carboxylate (CID 3073468) is ethyl 6-methyl-4-(4-methylanilino)-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 6-methyl-4-(4-methylanilino)-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 6-methyl-4-(4-methylanilino)-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(Nc2ccc(C)cc2)CC1C.
What is the InChIKey of ethyl 6-methyl-4-(4-methylanilino)-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is OIMCHAPNVXTGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-4-21-17(20)16-12(3)9-14(10-15(16)19)18-13-7-5-11(2)6-8-13/h5-8,10,12,16,18H,4,9H2,1-3H3.
What are the key properties of ethyl 6-methyl-4-(4-methylanilino)-2-oxocyclohex-3-ene-1-carboxylate?
ethyl 6-methyl-4-(4-methylanilino)-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-4-(4-methylanilino)-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 3073468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).