methyl 4-[(E)-3-oxo-3-[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethoxy]prop-1-enyl]benzoate

C24H25NO5 — CID 31260462

IUPACmethyl 4-[(E)-3-oxo-3-[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethoxy]prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)OCC(=O)NCC2(c3ccccc3)CCC2)cc1
InChIInChI=1S/C24H25NO5/c1-29-23(28)19-11-8-18(9-12-19)10-13-22(27)30-16-21(26)25-17-24(14-5-15-24)20-6-3-2-4-7-20/h2-4,6-13H,5,14-17H2,1H3,(H,25,26)/b13-10+
InChIKeyJCDZAMYTSDOSMM-JLHYYAGUSA-N
MW407.47 g/mol
LogP3.27
Rot. Bonds8

About methyl 4-[(E)-3-oxo-3-[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethoxy]prop-1-enyl]benzoate

methyl 4-[(E)-3-oxo-3-[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethoxy]prop-1-enyl]benzoate (PubChem CID 31260462) has the molecular formula C24H25NO5 and a molecular weight of 407.47 g/mol. Its IUPAC name is methyl 4-[(E)-3-oxo-3-[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethoxy]prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-oxo-3-[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethoxy]prop-1-enyl]benzoate
PubChem CID31260462
Molecular FormulaC24H25NO5
Molecular Weight407.47 g/mol
Exact Mass407.17
IUPAC Namemethyl 4-[(E)-3-oxo-3-[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethoxy]prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)OCC(=O)NCC2(c3ccccc3)CCC2)cc1
InChIInChI=1S/C24H25NO5/c1-29-23(28)19-11-8-18(9-12-19)10-13-22(27)30-16-21(26)25-17-24(14-5-15-24)20-6-3-2-4-7-20/h2-4,6-13H,5,14-17H2,1H3,(H,25,26)/b13-10+
InChIKeyJCDZAMYTSDOSMM-JLHYYAGUSA-N
XLogP3.27
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[(E)-3-oxo-3-[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethoxy]prop-1-enyl]benzoate with MolForge

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Related Compounds

[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 31639334
[2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 55525556
methyl 4-[2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethoxy]benzoate
CID 134038073
[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 4-methylsulfinylbenzoate
CID 55525643
[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 2-methoxy-5-methylbenzoate
CID 34305470
methyl 4-[[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]methyl]benzoate
CID 7861480
[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 5-methylthiophene-2-carboxylate
CID 30407713
[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 2-hydroxy-3-methylbenzoate
CID 30896186
methyl 4-[(E)-3-oxo-3-[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethoxy]prop-1-enyl]benzoate
CID 8000063
methyl 4-[3-oxo-3-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]prop-1-enyl]benzoate
CID 3911088
3-amino-N-[(1-phenylcyclobutyl)methyl]propanamide
CID 110460227
methyl 4-[1-(hydroxymethyl)cyclobutyl]benzoate
CID 164643853

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-oxo-3-[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethoxy]prop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-oxo-3-[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethoxy]prop-1-enyl]benzoate (CID 31260462) is methyl 4-[(E)-3-oxo-3-[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethoxy]prop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-oxo-3-[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethoxy]prop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-oxo-3-[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethoxy]prop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)OCC(=O)NCC2(c3ccccc3)CCC2)cc1.
What is the InChIKey of methyl 4-[(E)-3-oxo-3-[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethoxy]prop-1-enyl]benzoate?
The InChIKey is JCDZAMYTSDOSMM-JLHYYAGUSA-N. The full InChI is InChI=1S/C24H25NO5/c1-29-23(28)19-11-8-18(9-12-19)10-13-22(27)30-16-21(26)25-17-24(14-5-15-24)20-6-3-2-4-7-20/h2-4,6-13H,5,14-17H2,1H3,(H,25,26)/b13-10+.
What are the key properties of methyl 4-[(E)-3-oxo-3-[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethoxy]prop-1-enyl]benzoate?
methyl 4-[(E)-3-oxo-3-[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethoxy]prop-1-enyl]benzoate has a molecular weight of 407.47 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-oxo-3-[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethoxy]prop-1-enyl]benzoate is sourced from PubChem (CID 31260462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).