benzyl (E)-N-phenylmethoxycarbonylbenzenecarboximidate

C22H19NO3 — CID 10472737

IUPACbenzyl (E)-N-phenylmethoxycarbonylbenzenecarboximidate
SMILESO=C(/N=C(/OCc1ccccc1)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C22H19NO3/c24-22(26-17-19-12-6-2-7-13-19)23-21(20-14-8-3-9-15-20)25-16-18-10-4-1-5-11-18/h1-15H,16-17H2/b23-21+
InChIKeyQXILBZLEOOQWNC-XTQSDGFTSA-N
MW345.40 g/mol
LogP4.99
Rot. Bonds5

About benzyl (E)-N-phenylmethoxycarbonylbenzenecarboximidate

benzyl (E)-N-phenylmethoxycarbonylbenzenecarboximidate (PubChem CID 10472737) has the molecular formula C22H19NO3 and a molecular weight of 345.40 g/mol. Its IUPAC name is benzyl (E)-N-phenylmethoxycarbonylbenzenecarboximidate.

Molecular Properties

Compound Namebenzyl (E)-N-phenylmethoxycarbonylbenzenecarboximidate
PubChem CID10472737
Molecular FormulaC22H19NO3
Molecular Weight345.40 g/mol
Exact Mass345.14
IUPAC Namebenzyl (E)-N-phenylmethoxycarbonylbenzenecarboximidate
SMILESO=C(/N=C(/OCc1ccccc1)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C22H19NO3/c24-22(26-17-19-12-6-2-7-13-19)23-21(20-14-8-3-9-15-20)25-16-18-10-4-1-5-11-18/h1-15H,16-17H2/b23-21+
InChIKeyQXILBZLEOOQWNC-XTQSDGFTSA-N
XLogP4.99
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl (E)-N-hydroxybenzenecarboximidate
CID 102268973
benzyl N-(3-oxo-1-phenylpropylidene)carbamate
CID 90784447
benzyl benzoate
CID 2345
2-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoic acid
CID 54000944
benzyl N-(aminomethylidene)carbamate
CID 54386211
benzyl (NZ)-N-[(3R)-3-hydroxy-3-methyl-4-oxo-1-phenylpentylidene]carbamate
CID 177423716
ethyl (4Z)-2-hydroxy-4-phenyl-4-phenylmethoxycarbonyliminobutanoate
CID 58839402
benzyl carbamate;heptahydrochloride
CID 141351835
benzyl N-(4-methyl-3-oxo-1-phenylpentan-2-ylidene)carbamate
CID 123514330
benzyl (NZ)-N-[amino-[3-(methylaminomethyl)phenyl]methylidene]carbamate
CID 58821215
benzyl N-(triphenyl-λ5-phosphanylidene)carbamate
CID 10916618
benzyl (NE)-N-[amino-(N-methylanilino)methylidene]carbamate
CID 53475369

Frequently Asked Questions

What is the IUPAC name of benzyl (E)-N-phenylmethoxycarbonylbenzenecarboximidate?
The IUPAC name of benzyl (E)-N-phenylmethoxycarbonylbenzenecarboximidate (CID 10472737) is benzyl (E)-N-phenylmethoxycarbonylbenzenecarboximidate.
What is the SMILES notation for benzyl (E)-N-phenylmethoxycarbonylbenzenecarboximidate?
The canonical SMILES for benzyl (E)-N-phenylmethoxycarbonylbenzenecarboximidate is O=C(/N=C(/OCc1ccccc1)c1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl (E)-N-phenylmethoxycarbonylbenzenecarboximidate?
The InChIKey is QXILBZLEOOQWNC-XTQSDGFTSA-N. The full InChI is InChI=1S/C22H19NO3/c24-22(26-17-19-12-6-2-7-13-19)23-21(20-14-8-3-9-15-20)25-16-18-10-4-1-5-11-18/h1-15H,16-17H2/b23-21+.
What are the key properties of benzyl (E)-N-phenylmethoxycarbonylbenzenecarboximidate?
benzyl (E)-N-phenylmethoxycarbonylbenzenecarboximidate has a molecular weight of 345.40 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-N-phenylmethoxycarbonylbenzenecarboximidate is sourced from PubChem (CID 10472737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).