propan-2-yl (E)-2-(benzhydrylideneamino)-5-oxo-5-phenylpent-2-enoate

C27H25NO3 — CID 102411256

IUPACpropan-2-yl (E)-2-(benzhydrylideneamino)-5-oxo-5-phenylpent-2-enoate
SMILESCC(C)OC(=O)/C(=C\CC(=O)c1ccccc1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H25NO3/c1-20(2)31-27(30)24(18-19-25(29)21-12-6-3-7-13-21)28-26(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-18,20H,19H2,1-2H3/b24-18+
InChIKeyUEQSEEHISKYJEN-HKOYGPOVSA-N
MW411.50 g/mol
LogP5.63
Rot. Bonds8

About propan-2-yl (E)-2-(benzhydrylideneamino)-5-oxo-5-phenylpent-2-enoate

propan-2-yl (E)-2-(benzhydrylideneamino)-5-oxo-5-phenylpent-2-enoate (PubChem CID 102411256) has the molecular formula C27H25NO3 and a molecular weight of 411.50 g/mol. Its IUPAC name is propan-2-yl (E)-2-(benzhydrylideneamino)-5-oxo-5-phenylpent-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-2-(benzhydrylideneamino)-5-oxo-5-phenylpent-2-enoate
PubChem CID102411256
Molecular FormulaC27H25NO3
Molecular Weight411.50 g/mol
Exact Mass411.18
IUPAC Namepropan-2-yl (E)-2-(benzhydrylideneamino)-5-oxo-5-phenylpent-2-enoate
SMILESCC(C)OC(=O)/C(=C\CC(=O)c1ccccc1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H25NO3/c1-20(2)31-27(30)24(18-19-25(29)21-12-6-3-7-13-21)28-26(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-18,20H,19H2,1-2H3/b24-18+
InChIKeyUEQSEEHISKYJEN-HKOYGPOVSA-N
XLogP5.63
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 55.63
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

methyl (E)-2-(benzhydrylideneamino)-5-oxo-5-phenylpent-2-enoate
CID 102411255
1-O-tert-butyl 5-O-methyl 2-(benzhydrylideneamino)pent-2-enedioate
CID 85432705
(E)-4-(benzhydrylideneamino)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enoic acid
CID 175701852
propan-2-yl (Z)-4-hydroxy-2-oxo-4-phenylbut-3-enoate
CID 82627877
(E)-4-(methylamino)-1-phenylpent-3-en-1-one
CID 121007705
(E)-2-methyl-5-oxo-5-phenylpent-2-enenitrile
CID 15568417
ethane;propan-2-yl (NZ)-N-(1-phenylpropylidene)carbamate
CID 142227813
3,4-dimethyl-1-phenylpentan-1-one
CID 24976524
5-O-ethyl 1-O-methyl (E)-2-(benzhydrylideneamino)-4,4-dimethylpent-2-enedioate
CID 177399381
[(2R)-4-oxo-4-phenylbutan-2-yl] acetate
CID 71440942
1-O-ethyl 5-O-propan-2-yl 2-(benzhydrylideneamino)-3-phenylpentanedioate
CID 11465269
sodium;hydride;3-oxo-3-phenylpropanal
CID 173206962

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-2-(benzhydrylideneamino)-5-oxo-5-phenylpent-2-enoate?
The IUPAC name of propan-2-yl (E)-2-(benzhydrylideneamino)-5-oxo-5-phenylpent-2-enoate (CID 102411256) is propan-2-yl (E)-2-(benzhydrylideneamino)-5-oxo-5-phenylpent-2-enoate.
What is the SMILES notation for propan-2-yl (E)-2-(benzhydrylideneamino)-5-oxo-5-phenylpent-2-enoate?
The canonical SMILES for propan-2-yl (E)-2-(benzhydrylideneamino)-5-oxo-5-phenylpent-2-enoate is CC(C)OC(=O)/C(=C\CC(=O)c1ccccc1)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of propan-2-yl (E)-2-(benzhydrylideneamino)-5-oxo-5-phenylpent-2-enoate?
The InChIKey is UEQSEEHISKYJEN-HKOYGPOVSA-N. The full InChI is InChI=1S/C27H25NO3/c1-20(2)31-27(30)24(18-19-25(29)21-12-6-3-7-13-21)28-26(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-18,20H,19H2,1-2H3/b24-18+.
What are the key properties of propan-2-yl (E)-2-(benzhydrylideneamino)-5-oxo-5-phenylpent-2-enoate?
propan-2-yl (E)-2-(benzhydrylideneamino)-5-oxo-5-phenylpent-2-enoate has a molecular weight of 411.50 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-2-(benzhydrylideneamino)-5-oxo-5-phenylpent-2-enoate is sourced from PubChem (CID 102411256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).