ethyl 2-(benzhydrylideneamino)-2-prop-2-ynylpent-4-enoate

C23H23NO2 — CID 11290920

IUPACethyl 2-(benzhydrylideneamino)-2-prop-2-ynylpent-4-enoate
SMILESC#CCC(CC=C)(N=C(c1ccccc1)c1ccccc1)C(=O)OCC
InChIInChI=1S/C23H23NO2/c1-4-17-23(18-5-2,22(25)26-6-3)24-21(19-13-9-7-10-14-19)20-15-11-8-12-16-20/h1,5,7-16H,2,6,17-18H2,3H3
InChIKeyDKGPMDSDHHQKIB-UHFFFAOYSA-N
MW345.44 g/mol
LogP4.43
Rot. Bonds8

About ethyl 2-(benzhydrylideneamino)-2-prop-2-ynylpent-4-enoate

ethyl 2-(benzhydrylideneamino)-2-prop-2-ynylpent-4-enoate (PubChem CID 11290920) has the molecular formula C23H23NO2 and a molecular weight of 345.44 g/mol. Its IUPAC name is ethyl 2-(benzhydrylideneamino)-2-prop-2-ynylpent-4-enoate.

Molecular Properties

Compound Nameethyl 2-(benzhydrylideneamino)-2-prop-2-ynylpent-4-enoate
PubChem CID11290920
Molecular FormulaC23H23NO2
Molecular Weight345.44 g/mol
Exact Mass345.17
IUPAC Nameethyl 2-(benzhydrylideneamino)-2-prop-2-ynylpent-4-enoate
SMILESC#CCC(CC=C)(N=C(c1ccccc1)c1ccccc1)C(=O)OCC
InChIInChI=1S/C23H23NO2/c1-4-17-23(18-5-2,22(25)26-6-3)24-21(19-13-9-7-10-14-19)20-15-11-8-12-16-20/h1,5,7-16H,2,6,17-18H2,3H3
InChIKeyDKGPMDSDHHQKIB-UHFFFAOYSA-N
XLogP4.43
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 54.43
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(diphenylmethyleneamino)acetate
CID 319508
Methyl N-(diphenylmethylidene)glycinate
CID 563248
N-(Diphenylmethylene)glycine tert-butyl ester
CID 688171
ethyl Nalpha diphenylmethylene-L-alaninate
CID 10085120
Ethyl 2-[(diphenylmethylene)amino]-4-pentenoate
CID 10470478
n-(Diphenylmethylene)-4-fluoro-dl-leucine, ethyl ester
CID 118703503
2-Benzhydrylideneamino-4-fluorobutanoic acid t-butyl ester
CID 129710950
ethyl (E)-2-(benzylideneamino)-5-phenyl-2-(trifluoromethyl)pent-4-enoate
CID 154721172
Tert-butyl 2-(benzhydrylideneamino)pent-4-enoate
CID 10382321
Ethyl 2-((diphenylmethylene)amino)-2-ethylbutanoate
CID 10805871
Methyl 2-(benzhydrylideneamino)pent-4-ynoate
CID 10957253
tert-butyl (2R)-2-(benzhydrylideneamino)pent-4-enoate
CID 10969722

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzhydrylideneamino)-2-prop-2-ynylpent-4-enoate?
The IUPAC name of ethyl 2-(benzhydrylideneamino)-2-prop-2-ynylpent-4-enoate (CID 11290920) is ethyl 2-(benzhydrylideneamino)-2-prop-2-ynylpent-4-enoate.
What is the SMILES notation for ethyl 2-(benzhydrylideneamino)-2-prop-2-ynylpent-4-enoate?
The canonical SMILES for ethyl 2-(benzhydrylideneamino)-2-prop-2-ynylpent-4-enoate is C#CCC(CC=C)(N=C(c1ccccc1)c1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl 2-(benzhydrylideneamino)-2-prop-2-ynylpent-4-enoate?
The InChIKey is DKGPMDSDHHQKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO2/c1-4-17-23(18-5-2,22(25)26-6-3)24-21(19-13-9-7-10-14-19)20-15-11-8-12-16-20/h1,5,7-16H,2,6,17-18H2,3H3.
What are the key properties of ethyl 2-(benzhydrylideneamino)-2-prop-2-ynylpent-4-enoate?
ethyl 2-(benzhydrylideneamino)-2-prop-2-ynylpent-4-enoate has a molecular weight of 345.44 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzhydrylideneamino)-2-prop-2-ynylpent-4-enoate is sourced from PubChem (CID 11290920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).