methyl 3-amino-2-[(2-diphenylboranylphenyl)methylideneamino]but-2-enoate

C24H23BN2O2 — CID 173398306

IUPACmethyl 3-amino-2-[(2-diphenylboranylphenyl)methylideneamino]but-2-enoate
SMILESCOC(=O)C(N=Cc1ccccc1B(c1ccccc1)c1ccccc1)=C(C)N
InChIInChI=1S/C24H23BN2O2/c1-18(26)23(24(28)29-2)27-17-19-11-9-10-16-22(19)25(20-12-5-3-6-13-20)21-14-7-4-8-15-21/h3-17H,26H2,1-2H3
InChIKeyVRXRARJHFDGOSC-UHFFFAOYSA-N
MW382.27 g/mol
LogP1.98
Rot. Bonds6

About methyl 3-amino-2-[(2-diphenylboranylphenyl)methylideneamino]but-2-enoate

methyl 3-amino-2-[(2-diphenylboranylphenyl)methylideneamino]but-2-enoate (PubChem CID 173398306) has the molecular formula C24H23BN2O2 and a molecular weight of 382.27 g/mol. Its IUPAC name is methyl 3-amino-2-[(2-diphenylboranylphenyl)methylideneamino]but-2-enoate.

Molecular Properties

Compound Namemethyl 3-amino-2-[(2-diphenylboranylphenyl)methylideneamino]but-2-enoate
PubChem CID173398306
Molecular FormulaC24H23BN2O2
Molecular Weight382.27 g/mol
Exact Mass382.19
IUPAC Namemethyl 3-amino-2-[(2-diphenylboranylphenyl)methylideneamino]but-2-enoate
SMILESCOC(=O)C(N=Cc1ccccc1B(c1ccccc1)c1ccccc1)=C(C)N
InChIInChI=1S/C24H23BN2O2/c1-18(26)23(24(28)29-2)27-17-19-11-9-10-16-22(19)25(20-12-5-3-6-13-20)21-14-7-4-8-15-21/h3-17H,26H2,1-2H3
InChIKeyVRXRARJHFDGOSC-UHFFFAOYSA-N
XLogP1.98
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.27
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[(2-diphenylboranylphenyl)methylideneamino]but-2-enoate?
The IUPAC name of methyl 3-amino-2-[(2-diphenylboranylphenyl)methylideneamino]but-2-enoate (CID 173398306) is methyl 3-amino-2-[(2-diphenylboranylphenyl)methylideneamino]but-2-enoate.
What is the SMILES notation for methyl 3-amino-2-[(2-diphenylboranylphenyl)methylideneamino]but-2-enoate?
The canonical SMILES for methyl 3-amino-2-[(2-diphenylboranylphenyl)methylideneamino]but-2-enoate is COC(=O)C(N=Cc1ccccc1B(c1ccccc1)c1ccccc1)=C(C)N.
What is the InChIKey of methyl 3-amino-2-[(2-diphenylboranylphenyl)methylideneamino]but-2-enoate?
The InChIKey is VRXRARJHFDGOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BN2O2/c1-18(26)23(24(28)29-2)27-17-19-11-9-10-16-22(19)25(20-12-5-3-6-13-20)21-14-7-4-8-15-21/h3-17H,26H2,1-2H3.
What are the key properties of methyl 3-amino-2-[(2-diphenylboranylphenyl)methylideneamino]but-2-enoate?
methyl 3-amino-2-[(2-diphenylboranylphenyl)methylideneamino]but-2-enoate has a molecular weight of 382.27 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-[(2-diphenylboranylphenyl)methylideneamino]but-2-enoate is sourced from PubChem (CID 173398306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).