methyl 4-[(E)-3-oxo-3-(2-phenoxyethylamino)prop-1-enyl]benzoate

C19H19NO4 — CID 26903189

IUPACmethyl 4-[(E)-3-oxo-3-(2-phenoxyethylamino)prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)NCCOc2ccccc2)cc1
InChIInChI=1S/C19H19NO4/c1-23-19(22)16-10-7-15(8-11-16)9-12-18(21)20-13-14-24-17-5-3-2-4-6-17/h2-12H,13-14H2,1H3,(H,20,21)/b12-9+
InChIKeyJKESPSDQYAJKPA-FMIVXFBMSA-N
MW325.36 g/mol
LogP2.68
Rot. Bonds7

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

methyl 4-[(E)-3-oxo-3-(2-phenoxyethylamino)prop-1-enyl]benzoate (PubChem CID 26903189) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is methyl 4-[(E)-3-oxo-3-(2-phenoxyethylamino)prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-oxo-3-(2-phenoxyethylamino)prop-1-enyl]benzoate
PubChem CID26903189
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Namemethyl 4-[(E)-3-oxo-3-(2-phenoxyethylamino)prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)NCCOc2ccccc2)cc1
InChIInChI=1S/C19H19NO4/c1-23-19(22)16-10-7-15(8-11-16)9-12-18(21)20-13-14-24-17-5-3-2-4-6-17/h2-12H,13-14H2,1H3,(H,20,21)/b12-9+
InChIKeyJKESPSDQYAJKPA-FMIVXFBMSA-N
XLogP2.68
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2-phenoxyethyl)-3-pyridin-4-ylprop-2-enamide
CID 39585351
methyl 4-[3-(3,3-diphenylpropylamino)-3-oxoprop-1-enyl]benzoate
CID 3418889
methyl 4-[[3-(4-propoxyphenyl)prop-2-enoylamino]methyl]benzoate
CID 55771610
(E)-N-[2-(4-methylphenoxy)ethyl]-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 19175905
3-(4-ethoxy-3-methoxyphenyl)-N-(2-phenoxyethyl)prop-2-enamide
CID 102603120
N-methyl-4-[(E)-3-[2-(3-methylphenoxy)ethylamino]-3-oxoprop-1-enyl]benzamide
CID 134062147
(E)-N-[2-(3-fluorophenoxy)ethyl]-3-phenylprop-2-enamide
CID 35103917
methyl 4-[3-[3-(dimethylamino)propylamino]-3-oxoprop-1-enyl]benzoate
CID 76859713
methyl 4-[3-(4-propoxyphenyl)prop-2-enoylamino]benzoate
CID 3535563
(E)-3-[4-(difluoromethoxy)phenyl]-N-[2-(4-methoxyphenoxy)ethyl]prop-2-enamide
CID 26710370
(E)-3-[4-(cyanomethoxy)phenyl]-N-[2-(4-methoxyphenoxy)ethyl]prop-2-enamide
CID 27174006
N-[2-(4-methoxyphenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 613031

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-oxo-3-(2-phenoxyethylamino)prop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-oxo-3-(2-phenoxyethylamino)prop-1-enyl]benzoate (CID 26903189) is methyl 4-[(E)-3-oxo-3-(2-phenoxyethylamino)prop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-oxo-3-(2-phenoxyethylamino)prop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-oxo-3-(2-phenoxyethylamino)prop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)NCCOc2ccccc2)cc1.
What is the InChIKey of methyl 4-[(E)-3-oxo-3-(2-phenoxyethylamino)prop-1-enyl]benzoate?
The InChIKey is JKESPSDQYAJKPA-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H19NO4/c1-23-19(22)16-10-7-15(8-11-16)9-12-18(21)20-13-14-24-17-5-3-2-4-6-17/h2-12H,13-14H2,1H3,(H,20,21)/b12-9+.
What are the key properties of methyl 4-[(E)-3-oxo-3-(2-phenoxyethylamino)prop-1-enyl]benzoate?
methyl 4-[(E)-3-oxo-3-(2-phenoxyethylamino)prop-1-enyl]benzoate has a molecular weight of 325.36 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-oxo-3-(2-phenoxyethylamino)prop-1-enyl]benzoate is sourced from PubChem (CID 26903189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).