methyl (E)-2-(benzhydrylideneamino)-5-oxo-5-phenylpent-2-enoate

C25H21NO3 — CID 102411255

IUPACmethyl (E)-2-(benzhydrylideneamino)-5-oxo-5-phenylpent-2-enoate
SMILESCOC(=O)/C(=C\CC(=O)c1ccccc1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H21NO3/c1-29-25(28)22(17-18-23(27)19-11-5-2-6-12-19)26-24(20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-17H,18H2,1H3/b22-17+
InChIKeyRZFSZUUQLKTGTO-OQKWZONESA-N
MW383.45 g/mol
LogP4.85
Rot. Bonds7

About methyl (E)-2-(benzhydrylideneamino)-5-oxo-5-phenylpent-2-enoate

methyl (E)-2-(benzhydrylideneamino)-5-oxo-5-phenylpent-2-enoate (PubChem CID 102411255) has the molecular formula C25H21NO3 and a molecular weight of 383.45 g/mol. Its IUPAC name is methyl (E)-2-(benzhydrylideneamino)-5-oxo-5-phenylpent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(benzhydrylideneamino)-5-oxo-5-phenylpent-2-enoate
PubChem CID102411255
Molecular FormulaC25H21NO3
Molecular Weight383.45 g/mol
Exact Mass383.15
IUPAC Namemethyl (E)-2-(benzhydrylideneamino)-5-oxo-5-phenylpent-2-enoate
SMILESCOC(=O)/C(=C\CC(=O)c1ccccc1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H21NO3/c1-29-25(28)22(17-18-23(27)19-11-5-2-6-12-19)26-24(20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-17H,18H2,1H3/b22-17+
InChIKeyRZFSZUUQLKTGTO-OQKWZONESA-N
XLogP4.85
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (E)-2-(benzhydrylideneamino)-5-oxo-5-phenylpent-2-enoate
CID 102411256
1-O-tert-butyl 5-O-methyl 2-(benzhydrylideneamino)pent-2-enedioate
CID 85432705
5-O-ethyl 1-O-methyl (E)-2-(benzhydrylideneamino)-4,4-dimethylpent-2-enedioate
CID 177399381
(E)-4-(methylamino)-1-phenylpent-3-en-1-one
CID 121007705
methyl 4-[(3-oxo-3-phenylpropylidene)amino]benzoate
CID 91896741
(E)-2-methyl-5-oxo-5-phenylpent-2-enenitrile
CID 15568417
methyl (2E)-2-(dimethylhydrazinylidene)-4-oxo-4-phenylbutanoate
CID 23273307
(Z)-3-methyl-1-phenylpent-3-en-1-one
CID 101075943
methyl 2-amino-4-oxo-4-phenylbut-2-enoate
CID 85280020
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
methyl (E)-3-phenylpent-3-enoate
CID 10012736

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(benzhydrylideneamino)-5-oxo-5-phenylpent-2-enoate?
The IUPAC name of methyl (E)-2-(benzhydrylideneamino)-5-oxo-5-phenylpent-2-enoate (CID 102411255) is methyl (E)-2-(benzhydrylideneamino)-5-oxo-5-phenylpent-2-enoate.
What is the SMILES notation for methyl (E)-2-(benzhydrylideneamino)-5-oxo-5-phenylpent-2-enoate?
The canonical SMILES for methyl (E)-2-(benzhydrylideneamino)-5-oxo-5-phenylpent-2-enoate is COC(=O)/C(=C\CC(=O)c1ccccc1)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (E)-2-(benzhydrylideneamino)-5-oxo-5-phenylpent-2-enoate?
The InChIKey is RZFSZUUQLKTGTO-OQKWZONESA-N. The full InChI is InChI=1S/C25H21NO3/c1-29-25(28)22(17-18-23(27)19-11-5-2-6-12-19)26-24(20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-17H,18H2,1H3/b22-17+.
What are the key properties of methyl (E)-2-(benzhydrylideneamino)-5-oxo-5-phenylpent-2-enoate?
methyl (E)-2-(benzhydrylideneamino)-5-oxo-5-phenylpent-2-enoate has a molecular weight of 383.45 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(benzhydrylideneamino)-5-oxo-5-phenylpent-2-enoate is sourced from PubChem (CID 102411255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).