ethyl 2-(benzhydrylideneamino)pent-4-enoate

C20H21NO2 — CID 10470478

IUPACethyl 2-(benzhydrylideneamino)pent-4-enoate
SMILESC=CCC(N=C(c1ccccc1)c1ccccc1)C(=O)OCC
InChIInChI=1S/C20H21NO2/c1-3-11-18(20(22)23-4-2)21-19(16-12-7-5-8-13-16)17-14-9-6-10-15-17/h3,5-10,12-15,18H,1,4,11H2,2H3
InChIKeyBRWPBILTQMHZCC-UHFFFAOYSA-N
MW307.39 g/mol
LogP4.03
Rot. Bonds7

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

ethyl 2-(benzhydrylideneamino)pent-4-enoate (PubChem CID 10470478) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is ethyl 2-(benzhydrylideneamino)pent-4-enoate.

Molecular Properties

Compound Nameethyl 2-(benzhydrylideneamino)pent-4-enoate
PubChem CID10470478
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Nameethyl 2-(benzhydrylideneamino)pent-4-enoate
SMILESC=CCC(N=C(c1ccccc1)c1ccccc1)C(=O)OCC
InChIInChI=1S/C20H21NO2/c1-3-11-18(20(22)23-4-2)21-19(16-12-7-5-8-13-16)17-14-9-6-10-15-17/h3,5-10,12-15,18H,1,4,11H2,2H3
InChIKeyBRWPBILTQMHZCC-UHFFFAOYSA-N
XLogP4.03
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 54.03
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)pent-4-enoate?
The IUPAC name of ethyl 2-(benzhydrylideneamino)pent-4-enoate (CID 10470478) is ethyl 2-(benzhydrylideneamino)pent-4-enoate.
What is the SMILES notation for ethyl 2-(benzhydrylideneamino)pent-4-enoate?
The canonical SMILES for ethyl 2-(benzhydrylideneamino)pent-4-enoate is C=CCC(N=C(c1ccccc1)c1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl 2-(benzhydrylideneamino)pent-4-enoate?
The InChIKey is BRWPBILTQMHZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2/c1-3-11-18(20(22)23-4-2)21-19(16-12-7-5-8-13-16)17-14-9-6-10-15-17/h3,5-10,12-15,18H,1,4,11H2,2H3.
What are the key properties of ethyl 2-(benzhydrylideneamino)pent-4-enoate?
ethyl 2-(benzhydrylideneamino)pent-4-enoate has a molecular weight of 307.39 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzhydrylideneamino)pent-4-enoate is sourced from PubChem (CID 10470478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).