[[(E)-ethoxycarbonyldiazenyl]-diphenylmethyl] acetate

C18H18N2O4 — CID 5474376

IUPAC[[(E)-ethoxycarbonyldiazenyl]-diphenylmethyl] acetate
SMILESCCOC(=O)/N=N/C(OC(C)=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H18N2O4/c1-3-23-17(22)19-20-18(24-14(2)21,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13H,3H2,1-2H3/b20-19+
InChIKeyPJYPUIHVCJUQPE-FMQUCBEESA-N
MW326.35 g/mol
LogP4.06
Rot. Bonds5

About [[(E)-ethoxycarbonyldiazenyl]-diphenylmethyl] acetate

[[(E)-ethoxycarbonyldiazenyl]-diphenylmethyl] acetate (PubChem CID 5474376) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is [[(E)-ethoxycarbonyldiazenyl]-diphenylmethyl] acetate.

Molecular Properties

Compound Name[[(E)-ethoxycarbonyldiazenyl]-diphenylmethyl] acetate
PubChem CID5474376
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name[[(E)-ethoxycarbonyldiazenyl]-diphenylmethyl] acetate
SMILESCCOC(=O)/N=N/C(OC(C)=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H18N2O4/c1-3-23-17(22)19-20-18(24-14(2)21,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13H,3H2,1-2H3/b20-19+
InChIKeyPJYPUIHVCJUQPE-FMQUCBEESA-N
XLogP4.06
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

(1-acetyloxy-1-phenylethyl) acetate
CID 11586599
(3-acetyloxy-2,3-diphenylbutan-2-yl) acetate
CID 135011938
ethyl acetate;toluene
CID 66707740
ethyl acetate;toluene
CID 70093554
ethyl (NE)-N-ethoxycarbonyliminocarbamate
CID 5462977
ethyl 2,3-diamino-2-phenylpropanoate
CID 174452427
2-acetyloxy-2-amino-2-phenylethanesulfinic acid
CID 57069998
(1-ethoxycarbonyloxy-2-phenylpropan-2-yl) ethyl carbonate
CID 102005654
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
diethyl 2-iodo-2-phenylpropanedioate
CID 168868817
[diisocyanato(phenyl)methyl]benzene;ethyl carbamate
CID 87839123
[(1S)-1-cyano-1-phenylpropyl] acetate
CID 102321496

Frequently Asked Questions

What is the IUPAC name of [[(E)-ethoxycarbonyldiazenyl]-diphenylmethyl] acetate?
The IUPAC name of [[(E)-ethoxycarbonyldiazenyl]-diphenylmethyl] acetate (CID 5474376) is [[(E)-ethoxycarbonyldiazenyl]-diphenylmethyl] acetate.
What is the SMILES notation for [[(E)-ethoxycarbonyldiazenyl]-diphenylmethyl] acetate?
The canonical SMILES for [[(E)-ethoxycarbonyldiazenyl]-diphenylmethyl] acetate is CCOC(=O)/N=N/C(OC(C)=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [[(E)-ethoxycarbonyldiazenyl]-diphenylmethyl] acetate?
The InChIKey is PJYPUIHVCJUQPE-FMQUCBEESA-N. The full InChI is InChI=1S/C18H18N2O4/c1-3-23-17(22)19-20-18(24-14(2)21,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13H,3H2,1-2H3/b20-19+.
What are the key properties of [[(E)-ethoxycarbonyldiazenyl]-diphenylmethyl] acetate?
[[(E)-ethoxycarbonyldiazenyl]-diphenylmethyl] acetate has a molecular weight of 326.35 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(E)-ethoxycarbonyldiazenyl]-diphenylmethyl] acetate is sourced from PubChem (CID 5474376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).