ethyl 2-(benzhydrylideneamino)-3-(hydroxymethyl)pent-4-enoate

C21H23NO3 — CID 73226409

IUPACethyl 2-(benzhydrylideneamino)-3-(hydroxymethyl)pent-4-enoate
SMILESC=CC(CO)C(N=C(c1ccccc1)c1ccccc1)C(=O)OCC
InChIInChI=1S/C21H23NO3/c1-3-16(15-23)20(21(24)25-4-2)22-19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h3,5-14,16,20,23H,1,4,15H2,2H3
InChIKeyVIGNEHGFDJXYAS-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.25
Rot. Bonds8

About ethyl 2-(benzhydrylideneamino)-3-(hydroxymethyl)pent-4-enoate

ethyl 2-(benzhydrylideneamino)-3-(hydroxymethyl)pent-4-enoate (PubChem CID 73226409) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is ethyl 2-(benzhydrylideneamino)-3-(hydroxymethyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl 2-(benzhydrylideneamino)-3-(hydroxymethyl)pent-4-enoate
PubChem CID73226409
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Nameethyl 2-(benzhydrylideneamino)-3-(hydroxymethyl)pent-4-enoate
SMILESC=CC(CO)C(N=C(c1ccccc1)c1ccccc1)C(=O)OCC
InChIInChI=1S/C21H23NO3/c1-3-16(15-23)20(21(24)25-4-2)22-19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h3,5-14,16,20,23H,1,4,15H2,2H3
InChIKeyVIGNEHGFDJXYAS-UHFFFAOYSA-N
XLogP3.25
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.25
H-Bond Donors ≤ 51
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

ethyl (2S,3R)-2-(benzhydrylideneamino)-3-phenylpent-4-enoate
CID 25137573
ethyl 2-(benzhydrylideneamino)pentanoate
CID 58898498
ethyl 2-benzoyl-3-methylpent-4-enoate
CID 11447973
1-O-ethyl 5-O-propan-2-yl 2-(benzhydrylideneamino)-3-phenylpentanedioate
CID 11465269
ethyl 2-(benzhydrylideneamino)-3-(3-bromophenyl)-3-phenylpropanoate
CID 155114411
tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-ethenyl-7-phenylmethoxyheptanoate
CID 164670722
ethyl (2R)-2-(benzhydrylideneamino)-2-pyrimidin-5-ylacetate
CID 125495060
ethyl 6-acetylsulfanyl-2-(benzhydrylideneamino)hexanoate
CID 56956910
ethyl 2-(benzhydrylideneamino)-3-[2-(bromomethyl)phenyl]propanoate
CID 174437990
tert-butyl (2S)-2-(benzhydrylideneamino)hex-5-enoate
CID 58911908
ethyl 2-(benzhydrylideneamino)-3-(3,4-dimethylphenyl)propanoate
CID 22507372
ethyl 2-(benzhydrylideneamino)-2-methylpentanoate
CID 178012023

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzhydrylideneamino)-3-(hydroxymethyl)pent-4-enoate?
The IUPAC name of ethyl 2-(benzhydrylideneamino)-3-(hydroxymethyl)pent-4-enoate (CID 73226409) is ethyl 2-(benzhydrylideneamino)-3-(hydroxymethyl)pent-4-enoate.
What is the SMILES notation for ethyl 2-(benzhydrylideneamino)-3-(hydroxymethyl)pent-4-enoate?
The canonical SMILES for ethyl 2-(benzhydrylideneamino)-3-(hydroxymethyl)pent-4-enoate is C=CC(CO)C(N=C(c1ccccc1)c1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl 2-(benzhydrylideneamino)-3-(hydroxymethyl)pent-4-enoate?
The InChIKey is VIGNEHGFDJXYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-3-16(15-23)20(21(24)25-4-2)22-19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h3,5-14,16,20,23H,1,4,15H2,2H3.
What are the key properties of ethyl 2-(benzhydrylideneamino)-3-(hydroxymethyl)pent-4-enoate?
ethyl 2-(benzhydrylideneamino)-3-(hydroxymethyl)pent-4-enoate has a molecular weight of 337.42 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzhydrylideneamino)-3-(hydroxymethyl)pent-4-enoate is sourced from PubChem (CID 73226409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).