ethyl 4-(diethylamino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate

C19H25NO3 — CID 42599934

IUPACethyl 4-(diethylamino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(N(CC)CC)CC1c1ccccc1
InChIInChI=1S/C19H25NO3/c1-4-20(5-2)15-12-16(14-10-8-7-9-11-14)18(17(21)13-15)19(22)23-6-3/h7-11,13,16,18H,4-6,12H2,1-3H3
InChIKeyQMPXLPPBSFTAGJ-UHFFFAOYSA-N
MW315.41 g/mol
LogP3.15
Rot. Bonds6

About ethyl 4-(diethylamino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate

ethyl 4-(diethylamino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate (PubChem CID 42599934) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is ethyl 4-(diethylamino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(diethylamino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
PubChem CID42599934
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Nameethyl 4-(diethylamino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(N(CC)CC)CC1c1ccccc1
InChIInChI=1S/C19H25NO3/c1-4-20(5-2)15-12-16(14-10-8-7-9-11-14)18(17(21)13-15)19(22)23-6-3/h7-11,13,16,18H,4-6,12H2,1-3H3
InChIKeyQMPXLPPBSFTAGJ-UHFFFAOYSA-N
XLogP3.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-(diethylamino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(diethylamino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-(diethylamino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate (CID 42599934) is ethyl 4-(diethylamino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-(diethylamino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-(diethylamino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(N(CC)CC)CC1c1ccccc1.
What is the InChIKey of ethyl 4-(diethylamino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
The InChIKey is QMPXLPPBSFTAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3/c1-4-20(5-2)15-12-16(14-10-8-7-9-11-14)18(17(21)13-15)19(22)23-6-3/h7-11,13,16,18H,4-6,12H2,1-3H3.
What are the key properties of ethyl 4-(diethylamino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
ethyl 4-(diethylamino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate has a molecular weight of 315.41 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(diethylamino)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 42599934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).