ethyl 2-oxo-6-phenyl-4-(2-phenylethylamino)cyclohex-3-ene-1-carboxylate

C23H25NO3 — CID 42599698

IUPACethyl 2-oxo-6-phenyl-4-(2-phenylethylamino)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(NCCc2ccccc2)CC1c1ccccc1
InChIInChI=1S/C23H25NO3/c1-2-27-23(26)22-20(18-11-7-4-8-12-18)15-19(16-21(22)25)24-14-13-17-9-5-3-6-10-17/h3-12,16,20,22,24H,2,13-15H2,1H3
InChIKeyAFMKEASAROHZSR-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.64
Rot. Bonds7

About ethyl 2-oxo-6-phenyl-4-(2-phenylethylamino)cyclohex-3-ene-1-carboxylate

ethyl 2-oxo-6-phenyl-4-(2-phenylethylamino)cyclohex-3-ene-1-carboxylate (PubChem CID 42599698) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is ethyl 2-oxo-6-phenyl-4-(2-phenylethylamino)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-6-phenyl-4-(2-phenylethylamino)cyclohex-3-ene-1-carboxylate
PubChem CID42599698
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Nameethyl 2-oxo-6-phenyl-4-(2-phenylethylamino)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(NCCc2ccccc2)CC1c1ccccc1
InChIInChI=1S/C23H25NO3/c1-2-27-23(26)22-20(18-11-7-4-8-12-18)15-19(16-21(22)25)24-14-13-17-9-5-3-6-10-17/h3-12,16,20,22,24H,2,13-15H2,1H3
InChIKeyAFMKEASAROHZSR-UHFFFAOYSA-N
XLogP3.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.64
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 2-oxo-6-phenyl-4-(2-phenylethylamino)cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 2-oxo-6-phenyl-4-(2-phenylethylamino)cyclohex-3-ene-1-carboxylate (CID 42599698) is ethyl 2-oxo-6-phenyl-4-(2-phenylethylamino)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 2-oxo-6-phenyl-4-(2-phenylethylamino)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 2-oxo-6-phenyl-4-(2-phenylethylamino)cyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(NCCc2ccccc2)CC1c1ccccc1.
What is the InChIKey of ethyl 2-oxo-6-phenyl-4-(2-phenylethylamino)cyclohex-3-ene-1-carboxylate?
The InChIKey is AFMKEASAROHZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3/c1-2-27-23(26)22-20(18-11-7-4-8-12-18)15-19(16-21(22)25)24-14-13-17-9-5-3-6-10-17/h3-12,16,20,22,24H,2,13-15H2,1H3.
What are the key properties of ethyl 2-oxo-6-phenyl-4-(2-phenylethylamino)cyclohex-3-ene-1-carboxylate?
ethyl 2-oxo-6-phenyl-4-(2-phenylethylamino)cyclohex-3-ene-1-carboxylate has a molecular weight of 363.46 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-6-phenyl-4-(2-phenylethylamino)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 42599698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).