ethyl 2-(benzhydrylideneamino)-4-methylpent-4-enoate

C21H23NO2 — CID 15610108

IUPACethyl 2-(benzhydrylideneamino)-4-methylpent-4-enoate
SMILESC=C(C)CC(N=C(c1ccccc1)c1ccccc1)C(=O)OCC
InChIInChI=1S/C21H23NO2/c1-4-24-21(23)19(15-16(2)3)22-20(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,2,4,15H2,1,3H3
InChIKeyCFNAHFDKBOHIBD-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.42
Rot. Bonds7

About ethyl 2-(benzhydrylideneamino)-4-methylpent-4-enoate

ethyl 2-(benzhydrylideneamino)-4-methylpent-4-enoate (PubChem CID 15610108) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is ethyl 2-(benzhydrylideneamino)-4-methylpent-4-enoate.

Molecular Properties

Compound Nameethyl 2-(benzhydrylideneamino)-4-methylpent-4-enoate
PubChem CID15610108
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Nameethyl 2-(benzhydrylideneamino)-4-methylpent-4-enoate
SMILESC=C(C)CC(N=C(c1ccccc1)c1ccccc1)C(=O)OCC
InChIInChI=1S/C21H23NO2/c1-4-24-21(23)19(15-16(2)3)22-20(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,2,4,15H2,1,3H3
InChIKeyCFNAHFDKBOHIBD-UHFFFAOYSA-N
XLogP4.42
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzhydrylideneamino)-4-methylpent-4-enoate?
The IUPAC name of ethyl 2-(benzhydrylideneamino)-4-methylpent-4-enoate (CID 15610108) is ethyl 2-(benzhydrylideneamino)-4-methylpent-4-enoate.
What is the SMILES notation for ethyl 2-(benzhydrylideneamino)-4-methylpent-4-enoate?
The canonical SMILES for ethyl 2-(benzhydrylideneamino)-4-methylpent-4-enoate is C=C(C)CC(N=C(c1ccccc1)c1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl 2-(benzhydrylideneamino)-4-methylpent-4-enoate?
The InChIKey is CFNAHFDKBOHIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-4-24-21(23)19(15-16(2)3)22-20(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,2,4,15H2,1,3H3.
What are the key properties of ethyl 2-(benzhydrylideneamino)-4-methylpent-4-enoate?
ethyl 2-(benzhydrylideneamino)-4-methylpent-4-enoate has a molecular weight of 321.42 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzhydrylideneamino)-4-methylpent-4-enoate is sourced from PubChem (CID 15610108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).