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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Related Compounds

ethyl 6-methyl-2-oxo-4-[4-(trifluoromethoxy)anilino]cyclohex-3-ene-1-carboxylate
CID 15186895
ethyl (1S,6R)-4-(3-ethylanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 10040534
ethyl 4-(4-chloroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 42600183
ethyl (1R,6S)-2-oxo-6-phenyl-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate
CID 1267087
ethyl (1S,6R)-4-(2-fluoroanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 1266865
ethyl (1R,6S)-4-(2-cyanoanilino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 1267091
ethyl (1R,6R)-6-(4-chlorophenyl)-4-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 25362948
ethyl 3-methyl-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate
CID 163595725
ethyl 2-hydroxy-3,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 11790517
(2S)-2-methyl-4-(4-methylanilino)-2,3-dihydropyran-6-one
CID 849761
ethyl (1S,6S)-3-ethyl-2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 125485501
ethyl (1S,6S)-4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 7104570

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).