ethyl 2-oxo-6-phenyl-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1-carboxylate

C23H22O3 — CID 5338937

IUPACethyl 2-oxo-6-phenyl-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(/C=C/c2ccccc2)CC1c1ccccc1
InChIInChI=1S/C23H22O3/c1-2-26-23(25)22-20(19-11-7-4-8-12-19)15-18(16-21(22)24)14-13-17-9-5-3-6-10-17/h3-14,16,20,22H,2,15H2,1H3/b14-13+
InChIKeyWWPKUGQERABLTG-BUHFOSPRSA-N
MW346.43 g/mol
LogP4.56
Rot. Bonds5

About ethyl 2-oxo-6-phenyl-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1-carboxylate

ethyl 2-oxo-6-phenyl-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1-carboxylate (PubChem CID 5338937) has the molecular formula C23H22O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is ethyl 2-oxo-6-phenyl-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-6-phenyl-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1-carboxylate
PubChem CID5338937
Molecular FormulaC23H22O3
Molecular Weight346.43 g/mol
Exact Mass346.16
IUPAC Nameethyl 2-oxo-6-phenyl-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(/C=C/c2ccccc2)CC1c1ccccc1
InChIInChI=1S/C23H22O3/c1-2-26-23(25)22-20(19-11-7-4-8-12-19)15-18(16-21(22)24)14-13-17-9-5-3-6-10-17/h3-14,16,20,22H,2,15H2,1H3/b14-13+
InChIKeyWWPKUGQERABLTG-BUHFOSPRSA-N
XLogP4.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(E)-2-phenylethenyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 2-oxo-6-phenyl-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1-carboxylate (CID 5338937) is ethyl 2-oxo-6-phenyl-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 2-oxo-6-phenyl-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 2-oxo-6-phenyl-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(/C=C/c2ccccc2)CC1c1ccccc1.
What is the InChIKey of ethyl 2-oxo-6-phenyl-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is WWPKUGQERABLTG-BUHFOSPRSA-N. The full InChI is InChI=1S/C23H22O3/c1-2-26-23(25)22-20(19-11-7-4-8-12-19)15-18(16-21(22)24)14-13-17-9-5-3-6-10-17/h3-14,16,20,22H,2,15H2,1H3/b14-13+.
What are the key properties of ethyl 2-oxo-6-phenyl-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1-carboxylate?
ethyl 2-oxo-6-phenyl-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 346.43 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-6-phenyl-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 5338937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).