dimethyl 2-[(1S)-1,3,3-triphenylprop-2-enyl]propanedioate

C26H24O4 — CID 11112147

IUPACdimethyl 2-[(1S)-1,3,3-triphenylprop-2-enyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H](C=C(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H24O4/c1-29-25(27)24(26(28)30-2)23(21-16-10-5-11-17-21)18-22(19-12-6-3-7-13-19)20-14-8-4-9-15-20/h3-18,23-24H,1-2H3/t23-/m1/s1
InChIKeyVLEMEFOYBRPMDS-HSZRJFAPSA-N
MW400.47 g/mol
LogP4.86
Rot. Bonds7

About dimethyl 2-[(1S)-1,3,3-triphenylprop-2-enyl]propanedioate

dimethyl 2-[(1S)-1,3,3-triphenylprop-2-enyl]propanedioate (PubChem CID 11112147) has the molecular formula C26H24O4 and a molecular weight of 400.47 g/mol. Its IUPAC name is dimethyl 2-[(1S)-1,3,3-triphenylprop-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1S)-1,3,3-triphenylprop-2-enyl]propanedioate
PubChem CID11112147
Molecular FormulaC26H24O4
Molecular Weight400.47 g/mol
Exact Mass400.17
IUPAC Namedimethyl 2-[(1S)-1,3,3-triphenylprop-2-enyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H](C=C(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H24O4/c1-29-25(27)24(26(28)30-2)23(21-16-10-5-11-17-21)18-22(19-12-6-3-7-13-19)20-14-8-4-9-15-20/h3-18,23-24H,1-2H3/t23-/m1/s1
InChIKeyVLEMEFOYBRPMDS-HSZRJFAPSA-N
XLogP4.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 54.86
H-Bond Donors ≤ 50
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 dimethyl 2-[(1S)-1,3,3-triphenylprop-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(1S)-1,3,3-triphenylprop-2-enyl]propanedioate (CID 11112147) is dimethyl 2-[(1S)-1,3,3-triphenylprop-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1S)-1,3,3-triphenylprop-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(1S)-1,3,3-triphenylprop-2-enyl]propanedioate is COC(=O)C(C(=O)OC)[C@H](C=C(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of dimethyl 2-[(1S)-1,3,3-triphenylprop-2-enyl]propanedioate?
The InChIKey is VLEMEFOYBRPMDS-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H24O4/c1-29-25(27)24(26(28)30-2)23(21-16-10-5-11-17-21)18-22(19-12-6-3-7-13-19)20-14-8-4-9-15-20/h3-18,23-24H,1-2H3/t23-/m1/s1.
What are the key properties of dimethyl 2-[(1S)-1,3,3-triphenylprop-2-enyl]propanedioate?
dimethyl 2-[(1S)-1,3,3-triphenylprop-2-enyl]propanedioate has a molecular weight of 400.47 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1S)-1,3,3-triphenylprop-2-enyl]propanedioate is sourced from PubChem (CID 11112147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).