[1-(2-ethenylphenyl)-2-(2-methylphenyl)ethyl] (4-nitrophenyl) carbonate

C24H21NO5 — CID 126727842

IUPAC[1-(2-ethenylphenyl)-2-(2-methylphenyl)ethyl] (4-nitrophenyl) carbonate
SMILESC=Cc1ccccc1C(Cc1ccccc1C)OC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H21NO5/c1-3-18-9-6-7-11-22(18)23(16-19-10-5-4-8-17(19)2)30-24(26)29-21-14-12-20(13-15-21)25(27)28/h3-15,23H,1,16H2,2H3
InChIKeyPMTNNLSPKXWYOI-UHFFFAOYSA-N
MW403.43 g/mol
LogP6.05
Rot. Bonds7

About [1-(2-ethenylphenyl)-2-(2-methylphenyl)ethyl] (4-nitrophenyl) carbonate

[1-(2-ethenylphenyl)-2-(2-methylphenyl)ethyl] (4-nitrophenyl) carbonate (PubChem CID 126727842) has the molecular formula C24H21NO5 and a molecular weight of 403.43 g/mol. Its IUPAC name is [1-(2-ethenylphenyl)-2-(2-methylphenyl)ethyl] (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[1-(2-ethenylphenyl)-2-(2-methylphenyl)ethyl] (4-nitrophenyl) carbonate
PubChem CID126727842
Molecular FormulaC24H21NO5
Molecular Weight403.43 g/mol
Exact Mass403.14
IUPAC Name[1-(2-ethenylphenyl)-2-(2-methylphenyl)ethyl] (4-nitrophenyl) carbonate
SMILESC=Cc1ccccc1C(Cc1ccccc1C)OC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H21NO5/c1-3-18-9-6-7-11-22(18)23(16-19-10-5-4-8-17(19)2)30-24(26)29-21-14-12-20(13-15-21)25(27)28/h3-15,23H,1,16H2,2H3
InChIKeyPMTNNLSPKXWYOI-UHFFFAOYSA-N
XLogP6.05
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.43
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze [1-(2-ethenylphenyl)-2-(2-methylphenyl)ethyl] (4-nitrophenyl) carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-methyl-3-oxopentan-2-yl) (4-nitrophenyl) carbonate
CID 77247902
[(2S)-butan-2-yl] (4-nitrophenyl) carbonate
CID 138719604
butan-2-yl (4-nitrophenyl) carbonate
CID 58378341
[(2S)-3-methylbutan-2-yl] (4-nitrophenyl) carbonate
CID 138719949
[(2R)-3-methylbutan-2-yl] (4-nitrophenyl) carbonate
CID 138719095
(E)-but-2-enedioic acid;(4-nitrophenyl)methyl (2S)-2-amino-3-(2-methylphenyl)propanoate
CID 22793921
5-methylhexan-2-yl (4-nitrophenyl) carbonate
CID 54052953
(4-nitrophenoxy)carbonyloxymethyl 2-methylpropanoate
CID 18475374
3-methoxy-2-[2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]prop-2-enoic acid
CID 70156329
henicosan-11-yl (4-nitrophenyl) carbonate
CID 177314956
(4-nitrophenyl) tetratriacontan-17-yl carbonate
CID 58391317
1-cyclohexylpropan-2-yl (4-nitrophenyl) carbonate
CID 173145428

Frequently Asked Questions

What is the IUPAC name of [1-(2-ethenylphenyl)-2-(2-methylphenyl)ethyl] (4-nitrophenyl) carbonate?
The IUPAC name of [1-(2-ethenylphenyl)-2-(2-methylphenyl)ethyl] (4-nitrophenyl) carbonate (CID 126727842) is [1-(2-ethenylphenyl)-2-(2-methylphenyl)ethyl] (4-nitrophenyl) carbonate.
What is the SMILES notation for [1-(2-ethenylphenyl)-2-(2-methylphenyl)ethyl] (4-nitrophenyl) carbonate?
The canonical SMILES for [1-(2-ethenylphenyl)-2-(2-methylphenyl)ethyl] (4-nitrophenyl) carbonate is C=Cc1ccccc1C(Cc1ccccc1C)OC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [1-(2-ethenylphenyl)-2-(2-methylphenyl)ethyl] (4-nitrophenyl) carbonate?
The InChIKey is PMTNNLSPKXWYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO5/c1-3-18-9-6-7-11-22(18)23(16-19-10-5-4-8-17(19)2)30-24(26)29-21-14-12-20(13-15-21)25(27)28/h3-15,23H,1,16H2,2H3.
What are the key properties of [1-(2-ethenylphenyl)-2-(2-methylphenyl)ethyl] (4-nitrophenyl) carbonate?
[1-(2-ethenylphenyl)-2-(2-methylphenyl)ethyl] (4-nitrophenyl) carbonate has a molecular weight of 403.43 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-ethenylphenyl)-2-(2-methylphenyl)ethyl] (4-nitrophenyl) carbonate is sourced from PubChem (CID 126727842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).