[(E,4S)-4-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxybut-2-enyl] 2,2,2-trichloroethanimidate

C20H24Cl3NO4 — CID 10939282

IUPAC[(E,4S)-4-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxybut-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC/C=C/[C@H](OCc1ccccc1)[C@H]1OC(C)(C)O[C@H]1C=C)C(Cl)(Cl)Cl
InChIInChI=1S/C20H24Cl3NO4/c1-4-15-17(28-19(2,3)27-15)16(26-13-14-9-6-5-7-10-14)11-8-12-25-18(24)20(21,22)23/h4-11,15-17,24H,1,12-13H2,2-3H3/b11-8+,24-18+/t15-,16-,17-/m0/s1
InChIKeyYYADNVHTUMTNGT-QHQHAYIJSA-N
MW448.77 g/mol
LogP5.20
Rot. Bonds8

About [(E,4S)-4-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxybut-2-enyl] 2,2,2-trichloroethanimidate

[(E,4S)-4-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxybut-2-enyl] 2,2,2-trichloroethanimidate (PubChem CID 10939282) has the molecular formula C20H24Cl3NO4 and a molecular weight of 448.77 g/mol. Its IUPAC name is [(E,4S)-4-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxybut-2-enyl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(E,4S)-4-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxybut-2-enyl] 2,2,2-trichloroethanimidate
PubChem CID10939282
Molecular FormulaC20H24Cl3NO4
Molecular Weight448.77 g/mol
Exact Mass447.08
IUPAC Name[(E,4S)-4-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxybut-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC/C=C/[C@H](OCc1ccccc1)[C@H]1OC(C)(C)O[C@H]1C=C)C(Cl)(Cl)Cl
InChIInChI=1S/C20H24Cl3NO4/c1-4-15-17(28-19(2,3)27-15)16(26-13-14-9-6-5-7-10-14)11-8-12-25-18(24)20(21,22)23/h4-11,15-17,24H,1,12-13H2,2-3H3/b11-8+,24-18+/t15-,16-,17-/m0/s1
InChIKeyYYADNVHTUMTNGT-QHQHAYIJSA-N
XLogP5.20
TPSA60.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.77
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(E,4S)-4-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxybut-2-enyl] 2,2,2-trichloroethanimidate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,4S)-4-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxybut-2-enyl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(E,4S)-4-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxybut-2-enyl] 2,2,2-trichloroethanimidate (CID 10939282) is [(E,4S)-4-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxybut-2-enyl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(E,4S)-4-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxybut-2-enyl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(E,4S)-4-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxybut-2-enyl] 2,2,2-trichloroethanimidate is [H]/N=C(/OC/C=C/[C@H](OCc1ccccc1)[C@H]1OC(C)(C)O[C@H]1C=C)C(Cl)(Cl)Cl.
What is the InChIKey of [(E,4S)-4-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxybut-2-enyl] 2,2,2-trichloroethanimidate?
The InChIKey is YYADNVHTUMTNGT-QHQHAYIJSA-N. The full InChI is InChI=1S/C20H24Cl3NO4/c1-4-15-17(28-19(2,3)27-15)16(26-13-14-9-6-5-7-10-14)11-8-12-25-18(24)20(21,22)23/h4-11,15-17,24H,1,12-13H2,2-3H3/b11-8+,24-18+/t15-,16-,17-/m0/s1.
What are the key properties of [(E,4S)-4-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxybut-2-enyl] 2,2,2-trichloroethanimidate?
[(E,4S)-4-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxybut-2-enyl] 2,2,2-trichloroethanimidate has a molecular weight of 448.77 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,4S)-4-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxybut-2-enyl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 10939282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).