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

C20H27NO3 — CID 3073469

IUPACethyl 4-(4-tert-butylanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(Nc2ccc(C(C)(C)C)cc2)CC1C
InChIInChI=1S/C20H27NO3/c1-6-24-19(23)18-13(2)11-16(12-17(18)22)21-15-9-7-14(8-10-15)20(3,4)5/h7-10,12-13,18,21H,6,11H2,1-5H3
InChIKeyPUPWCJYDJOXREI-UHFFFAOYSA-N
MW329.44 g/mol
LogP4.07
Rot. Bonds4

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

ethyl 4-(4-tert-butylanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 3073469) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is ethyl 4-(4-tert-butylanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-tert-butylanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID3073469
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Nameethyl 4-(4-tert-butylanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(Nc2ccc(C(C)(C)C)cc2)CC1C
InChIInChI=1S/C20H27NO3/c1-6-24-19(23)18-13(2)11-16(12-17(18)22)21-15-9-7-14(8-10-15)20(3,4)5/h7-10,12-13,18,21H,6,11H2,1-5H3
InChIKeyPUPWCJYDJOXREI-UHFFFAOYSA-N
XLogP4.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 54.07
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-(4-tert-butylanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-(4-tert-butylanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate (CID 3073469) is ethyl 4-(4-tert-butylanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-tert-butylanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-(4-tert-butylanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(Nc2ccc(C(C)(C)C)cc2)CC1C.
What is the InChIKey of ethyl 4-(4-tert-butylanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is PUPWCJYDJOXREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3/c1-6-24-19(23)18-13(2)11-16(12-17(18)22)21-15-9-7-14(8-10-15)20(3,4)5/h7-10,12-13,18,21H,6,11H2,1-5H3.
What are the key properties of ethyl 4-(4-tert-butylanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
ethyl 4-(4-tert-butylanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 329.44 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-tert-butylanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 3073469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).