methyl 4-[(E)-3-[2-(cyclohexen-1-yl)ethylamino]-3-oxoprop-1-enyl]benzoate

C19H23NO3 — CID 30500473

IUPACmethyl 4-[(E)-3-[2-(cyclohexen-1-yl)ethylamino]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C19H23NO3/c1-23-19(22)17-10-7-16(8-11-17)9-12-18(21)20-14-13-15-5-3-2-4-6-15/h5,7-12H,2-4,6,13-14H2,1H3,(H,20,21)/b12-9+
InChIKeyVXROZGBLYMAJAJ-FMIVXFBMSA-N
MW313.40 g/mol
LogP3.49
Rot. Bonds6

About methyl 4-[(E)-3-[2-(cyclohexen-1-yl)ethylamino]-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-[2-(cyclohexen-1-yl)ethylamino]-3-oxoprop-1-enyl]benzoate (PubChem CID 30500473) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is methyl 4-[(E)-3-[2-(cyclohexen-1-yl)ethylamino]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-[2-(cyclohexen-1-yl)ethylamino]-3-oxoprop-1-enyl]benzoate
PubChem CID30500473
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Namemethyl 4-[(E)-3-[2-(cyclohexen-1-yl)ethylamino]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C19H23NO3/c1-23-19(22)17-10-7-16(8-11-17)9-12-18(21)20-14-13-15-5-3-2-4-6-15/h5,7-12H,2-4,6,13-14H2,1H3,(H,20,21)/b12-9+
InChIKeyVXROZGBLYMAJAJ-FMIVXFBMSA-N
XLogP3.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 798471
methyl 4-[(E)-3-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate
CID 2528038
3-(4-tert-butylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]prop-2-enamide
CID 1319876
(E)-N-[2-(cyclohexen-1-yl)ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1221490
methyl 4-[[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]iminomethyl]benzoate
CID 2435550
(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[2-(cyclohexen-1-yl)ethyl]prop-2-enamide
CID 9488922
methyl 4-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]benzoate
CID 726367
methyl 4-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111209012
methyl 4-[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethoxy]benzoate
CID 7965089
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861225
ethyl 4-[2-(cyclohexen-1-yl)ethylamino]-4-oxobut-2-enoate
CID 3319039
methyl 4-[3-[3-(dimethylamino)propylamino]-3-oxoprop-1-enyl]benzoate
CID 76859713

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-[2-(cyclohexen-1-yl)ethylamino]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-[2-(cyclohexen-1-yl)ethylamino]-3-oxoprop-1-enyl]benzoate (CID 30500473) is methyl 4-[(E)-3-[2-(cyclohexen-1-yl)ethylamino]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-[2-(cyclohexen-1-yl)ethylamino]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-[2-(cyclohexen-1-yl)ethylamino]-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)NCCC2=CCCCC2)cc1.
What is the InChIKey of methyl 4-[(E)-3-[2-(cyclohexen-1-yl)ethylamino]-3-oxoprop-1-enyl]benzoate?
The InChIKey is VXROZGBLYMAJAJ-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H23NO3/c1-23-19(22)17-10-7-16(8-11-17)9-12-18(21)20-14-13-15-5-3-2-4-6-15/h5,7-12H,2-4,6,13-14H2,1H3,(H,20,21)/b12-9+.
What are the key properties of methyl 4-[(E)-3-[2-(cyclohexen-1-yl)ethylamino]-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-[2-(cyclohexen-1-yl)ethylamino]-3-oxoprop-1-enyl]benzoate has a molecular weight of 313.40 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-[2-(cyclohexen-1-yl)ethylamino]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 30500473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).