(2E)-2-[(E,1S)-1,3-diphenylprop-2-enoxy]imino-1,2-diphenylethanone

C29H23NO2 — CID 53466602

IUPAC(2E)-2-[(E,1S)-1,3-diphenylprop-2-enoxy]imino-1,2-diphenylethanone
SMILESO=C(/C(=N/O[C@@H](/C=C/c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H23NO2/c31-29(26-19-11-4-12-20-26)28(25-17-9-3-10-18-25)30-32-27(24-15-7-2-8-16-24)22-21-23-13-5-1-6-14-23/h1-22,27H/b22-21+,30-28+/t27-/m0/s1
InChIKeyALLROTRPLUSUNQ-KKQBBYBCSA-N
MW417.51 g/mol
LogP6.74
Rot. Bonds8

About (2E)-2-[(E,1S)-1,3-diphenylprop-2-enoxy]imino-1,2-diphenylethanone

(2E)-2-[(E,1S)-1,3-diphenylprop-2-enoxy]imino-1,2-diphenylethanone (PubChem CID 53466602) has the molecular formula C29H23NO2 and a molecular weight of 417.51 g/mol. Its IUPAC name is (2E)-2-[(E,1S)-1,3-diphenylprop-2-enoxy]imino-1,2-diphenylethanone.

Molecular Properties

Compound Name(2E)-2-[(E,1S)-1,3-diphenylprop-2-enoxy]imino-1,2-diphenylethanone
PubChem CID53466602
Molecular FormulaC29H23NO2
Molecular Weight417.51 g/mol
Exact Mass417.17
IUPAC Name(2E)-2-[(E,1S)-1,3-diphenylprop-2-enoxy]imino-1,2-diphenylethanone
SMILESO=C(/C(=N/O[C@@H](/C=C/c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H23NO2/c31-29(26-19-11-4-12-20-26)28(25-17-9-3-10-18-25)30-32-27(24-15-7-2-8-16-24)22-21-23-13-5-1-6-14-23/h1-22,27H/b22-21+,30-28+/t27-/m0/s1
InChIKeyALLROTRPLUSUNQ-KKQBBYBCSA-N
XLogP6.74
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 46855323
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(E)-3-[4-(benzhydrylideneamino)oxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 171352420
[(4S)-3-methyl-5-phenyl-4,5-dihydroisoxazol-4-yl]-phenyl-methanone; [(5R)-3-methyl-4-phenyl-4,5-dihydroisoxazol-5-yl]-phenyl-methanone
CID 16075525
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CID 613689
Xeppcvkkxlbyar-uhfffaoysa-
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CID 6373206
5H-Dibenzo[a,d]cyclohepten-5-one, O-benzoyloxime
CID 382529
(1,2-Diphenylethylidene)amino benzoate
CID 6392325
1-(4-Fluorophenyl)-2-[5-(4-fluorophenyl)-4,5-dihydro-3-isoxazolyl]-ethanone
CID 129799955
1-[3-(2-Fluoro-4-methylphenyl)-5-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)phenyl]-3-methylbutan-1-one
CID 58096196

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E,1S)-1,3-diphenylprop-2-enoxy]imino-1,2-diphenylethanone?
The IUPAC name of (2E)-2-[(E,1S)-1,3-diphenylprop-2-enoxy]imino-1,2-diphenylethanone (CID 53466602) is (2E)-2-[(E,1S)-1,3-diphenylprop-2-enoxy]imino-1,2-diphenylethanone.
What is the SMILES notation for (2E)-2-[(E,1S)-1,3-diphenylprop-2-enoxy]imino-1,2-diphenylethanone?
The canonical SMILES for (2E)-2-[(E,1S)-1,3-diphenylprop-2-enoxy]imino-1,2-diphenylethanone is O=C(/C(=N/O[C@@H](/C=C/c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of (2E)-2-[(E,1S)-1,3-diphenylprop-2-enoxy]imino-1,2-diphenylethanone?
The InChIKey is ALLROTRPLUSUNQ-KKQBBYBCSA-N. The full InChI is InChI=1S/C29H23NO2/c31-29(26-19-11-4-12-20-26)28(25-17-9-3-10-18-25)30-32-27(24-15-7-2-8-16-24)22-21-23-13-5-1-6-14-23/h1-22,27H/b22-21+,30-28+/t27-/m0/s1.
What are the key properties of (2E)-2-[(E,1S)-1,3-diphenylprop-2-enoxy]imino-1,2-diphenylethanone?
(2E)-2-[(E,1S)-1,3-diphenylprop-2-enoxy]imino-1,2-diphenylethanone has a molecular weight of 417.51 g/mol, XLogP of 6.74, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(E,1S)-1,3-diphenylprop-2-enoxy]imino-1,2-diphenylethanone is sourced from PubChem (CID 53466602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).