1-[2-(benzyliminomethyl)phenyl]but-3-en-2-yl methyl carbonate

C20H21NO3 — CID 20765019

IUPAC1-[2-(benzyliminomethyl)phenyl]but-3-en-2-yl methyl carbonate
SMILESC=CC(Cc1ccccc1/C=N/Cc1ccccc1)OC(=O)OC
InChIInChI=1S/C20H21NO3/c1-3-19(24-20(22)23-2)13-17-11-7-8-12-18(17)15-21-14-16-9-5-4-6-10-16/h3-12,15,19H,1,13-14H2,2H3/b21-15+
InChIKeySJWSUKQFFKPKPC-RCCKNPSSSA-N
MW323.39 g/mol
LogP4.19
Rot. Bonds7

About 1-[2-(benzyliminomethyl)phenyl]but-3-en-2-yl methyl carbonate

1-[2-(benzyliminomethyl)phenyl]but-3-en-2-yl methyl carbonate (PubChem CID 20765019) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 1-[2-(benzyliminomethyl)phenyl]but-3-en-2-yl methyl carbonate.

Molecular Properties

Compound Name1-[2-(benzyliminomethyl)phenyl]but-3-en-2-yl methyl carbonate
PubChem CID20765019
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name1-[2-(benzyliminomethyl)phenyl]but-3-en-2-yl methyl carbonate
SMILESC=CC(Cc1ccccc1/C=N/Cc1ccccc1)OC(=O)OC
InChIInChI=1S/C20H21NO3/c1-3-19(24-20(22)23-2)13-17-11-7-8-12-18(17)15-21-14-16-9-5-4-6-10-16/h3-12,15,19H,1,13-14H2,2H3/b21-15+
InChIKeySJWSUKQFFKPKPC-RCCKNPSSSA-N
XLogP4.19
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl [3-(2-fluorophenyl)-5H-2-benzazepin-5-yl] carbonate
CID 70555271
(2R)-N-benzyl-2-(2-methoxypropan-2-yloxy)-2-phenylethanimine
CID 134870991
N-[(1R)-2-methoxy-1-phenylethyl]-1-(2-methylphenyl)methanimine
CID 134877791
7-Benzyliminohept-1-en-3-yl methyl carbonate
CID 20765102
8-Benzyliminooct-1-en-3-yl methyl carbonate
CID 20765109
methyl 7-[(1R)-1-phenylethyl]iminohept-1-en-3-yl carbonate
CID 59990288
methyl 8-[(1R)-1-phenylethyl]iminooct-1-en-3-yl carbonate
CID 59990318
1-[2-(aminomethyl)phenyl]ethyl N-methoxycarbonylbenzenecarboximidate
CID 145355891
2-phenylethyl 2-(1H-2-benzazepin-4-yl)acetate
CID 154447312
[[(E)-benzylideneamino]-phenylmethyl] formate;ethane
CID 156855625
1-phenyl-N-(2,2,2-triethoxy-1-phenylethyl)methanimine
CID 10991474
N-benzyl-2-(methoxymethoxy)-2-phenylethanimine
CID 15530566

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzyliminomethyl)phenyl]but-3-en-2-yl methyl carbonate?
The IUPAC name of 1-[2-(benzyliminomethyl)phenyl]but-3-en-2-yl methyl carbonate (CID 20765019) is 1-[2-(benzyliminomethyl)phenyl]but-3-en-2-yl methyl carbonate.
What is the SMILES notation for 1-[2-(benzyliminomethyl)phenyl]but-3-en-2-yl methyl carbonate?
The canonical SMILES for 1-[2-(benzyliminomethyl)phenyl]but-3-en-2-yl methyl carbonate is C=CC(Cc1ccccc1/C=N/Cc1ccccc1)OC(=O)OC.
What is the InChIKey of 1-[2-(benzyliminomethyl)phenyl]but-3-en-2-yl methyl carbonate?
The InChIKey is SJWSUKQFFKPKPC-RCCKNPSSSA-N. The full InChI is InChI=1S/C20H21NO3/c1-3-19(24-20(22)23-2)13-17-11-7-8-12-18(17)15-21-14-16-9-5-4-6-10-16/h3-12,15,19H,1,13-14H2,2H3/b21-15+.
What are the key properties of 1-[2-(benzyliminomethyl)phenyl]but-3-en-2-yl methyl carbonate?
1-[2-(benzyliminomethyl)phenyl]but-3-en-2-yl methyl carbonate has a molecular weight of 323.39 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzyliminomethyl)phenyl]but-3-en-2-yl methyl carbonate is sourced from PubChem (CID 20765019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).