prop-2-enyl 2-oxo-1-[(E)-3-phenylprop-2-enyl]-4-phenylsulfanylcyclohex-3-ene-1-carboxylate

C25H24O3S — CID 102513730

IUPACprop-2-enyl 2-oxo-1-[(E)-3-phenylprop-2-enyl]-4-phenylsulfanylcyclohex-3-ene-1-carboxylate
SMILESC=CCOC(=O)C1(C/C=C/c2ccccc2)CCC(Sc2ccccc2)=CC1=O
InChIInChI=1S/C25H24O3S/c1-2-18-28-24(27)25(16-9-12-20-10-5-3-6-11-20)17-15-22(19-23(25)26)29-21-13-7-4-8-14-21/h2-14,19H,1,15-18H2/b12-9+
InChIKeyPFHRNXHEWQJINB-FMIVXFBMSA-N
MW404.53 g/mol
LogP5.84
Rot. Bonds8

About prop-2-enyl 2-oxo-1-[(E)-3-phenylprop-2-enyl]-4-phenylsulfanylcyclohex-3-ene-1-carboxylate

prop-2-enyl 2-oxo-1-[(E)-3-phenylprop-2-enyl]-4-phenylsulfanylcyclohex-3-ene-1-carboxylate (PubChem CID 102513730) has the molecular formula C25H24O3S and a molecular weight of 404.53 g/mol. Its IUPAC name is prop-2-enyl 2-oxo-1-[(E)-3-phenylprop-2-enyl]-4-phenylsulfanylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-oxo-1-[(E)-3-phenylprop-2-enyl]-4-phenylsulfanylcyclohex-3-ene-1-carboxylate
PubChem CID102513730
Molecular FormulaC25H24O3S
Molecular Weight404.53 g/mol
Exact Mass404.14
IUPAC Nameprop-2-enyl 2-oxo-1-[(E)-3-phenylprop-2-enyl]-4-phenylsulfanylcyclohex-3-ene-1-carboxylate
SMILESC=CCOC(=O)C1(C/C=C/c2ccccc2)CCC(Sc2ccccc2)=CC1=O
InChIInChI=1S/C25H24O3S/c1-2-18-28-24(27)25(16-9-12-20-10-5-3-6-11-20)17-15-22(19-23(25)26)29-21-13-7-4-8-14-21/h2-14,19H,1,15-18H2/b12-9+
InChIKeyPFHRNXHEWQJINB-FMIVXFBMSA-N
XLogP5.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.53
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze prop-2-enyl 2-oxo-1-[(E)-3-phenylprop-2-enyl]-4-phenylsulfanylcyclohex-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 prop-2-enyl 2-oxo-1-[(E)-3-phenylprop-2-enyl]-4-phenylsulfanylcyclohex-3-ene-1-carboxylate?
The IUPAC name of prop-2-enyl 2-oxo-1-[(E)-3-phenylprop-2-enyl]-4-phenylsulfanylcyclohex-3-ene-1-carboxylate (CID 102513730) is prop-2-enyl 2-oxo-1-[(E)-3-phenylprop-2-enyl]-4-phenylsulfanylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for prop-2-enyl 2-oxo-1-[(E)-3-phenylprop-2-enyl]-4-phenylsulfanylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for prop-2-enyl 2-oxo-1-[(E)-3-phenylprop-2-enyl]-4-phenylsulfanylcyclohex-3-ene-1-carboxylate is C=CCOC(=O)C1(C/C=C/c2ccccc2)CCC(Sc2ccccc2)=CC1=O.
What is the InChIKey of prop-2-enyl 2-oxo-1-[(E)-3-phenylprop-2-enyl]-4-phenylsulfanylcyclohex-3-ene-1-carboxylate?
The InChIKey is PFHRNXHEWQJINB-FMIVXFBMSA-N. The full InChI is InChI=1S/C25H24O3S/c1-2-18-28-24(27)25(16-9-12-20-10-5-3-6-11-20)17-15-22(19-23(25)26)29-21-13-7-4-8-14-21/h2-14,19H,1,15-18H2/b12-9+.
What are the key properties of prop-2-enyl 2-oxo-1-[(E)-3-phenylprop-2-enyl]-4-phenylsulfanylcyclohex-3-ene-1-carboxylate?
prop-2-enyl 2-oxo-1-[(E)-3-phenylprop-2-enyl]-4-phenylsulfanylcyclohex-3-ene-1-carboxylate has a molecular weight of 404.53 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-oxo-1-[(E)-3-phenylprop-2-enyl]-4-phenylsulfanylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 102513730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).