ethyl 2-[3-(4-chlorophenyl)-2-(1,3-diazinan-2-ylidene)-3-oxopropyl]benzoate

C22H23ClN2O3 — CID 101175654

IUPACethyl 2-[3-(4-chlorophenyl)-2-(1,3-diazinan-2-ylidene)-3-oxopropyl]benzoate
SMILESCCOC(=O)c1ccccc1CC(C(=O)c1ccc(Cl)cc1)=C1NCCCN1
InChIInChI=1S/C22H23ClN2O3/c1-2-28-22(27)18-7-4-3-6-16(18)14-19(21-24-12-5-13-25-21)20(26)15-8-10-17(23)11-9-15/h3-4,6-11,24-25H,2,5,12-14H2,1H3
InChIKeyKLLBRGKCFNEGKA-UHFFFAOYSA-N
MW398.89 g/mol
LogP3.74
Rot. Bonds6

About ethyl 2-[3-(4-chlorophenyl)-2-(1,3-diazinan-2-ylidene)-3-oxopropyl]benzoate

ethyl 2-[3-(4-chlorophenyl)-2-(1,3-diazinan-2-ylidene)-3-oxopropyl]benzoate (PubChem CID 101175654) has the molecular formula C22H23ClN2O3 and a molecular weight of 398.89 g/mol. Its IUPAC name is ethyl 2-[3-(4-chlorophenyl)-2-(1,3-diazinan-2-ylidene)-3-oxopropyl]benzoate.

Molecular Properties

Compound Nameethyl 2-[3-(4-chlorophenyl)-2-(1,3-diazinan-2-ylidene)-3-oxopropyl]benzoate
PubChem CID101175654
Molecular FormulaC22H23ClN2O3
Molecular Weight398.89 g/mol
Exact Mass398.14
IUPAC Nameethyl 2-[3-(4-chlorophenyl)-2-(1,3-diazinan-2-ylidene)-3-oxopropyl]benzoate
SMILESCCOC(=O)c1ccccc1CC(C(=O)c1ccc(Cl)cc1)=C1NCCCN1
InChIInChI=1S/C22H23ClN2O3/c1-2-28-22(27)18-7-4-3-6-16(18)14-19(21-24-12-5-13-25-21)20(26)15-8-10-17(23)11-9-15/h3-4,6-11,24-25H,2,5,12-14H2,1H3
InChIKeyKLLBRGKCFNEGKA-UHFFFAOYSA-N
XLogP3.74
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-3-[2-(methylamino)ethyl]-4H-isochromen-1-one;hydrochloride
CID 49799279
Piperidin-4-ylmethyl 2-(3-chlorophenyl)benzoate
CID 46890850
3-(4-chlorophenyl)-3-[2-(methylamino)ethyl]-4H-isochromen-1-one
CID 49799280
Ethyl 2-[3-(4-chlorophenyl)-2-imidazolidin-2-ylidene-3-oxopropyl]benzoate
CID 11417755
Ethyl 2-(2-imidazolidin-2-ylidene-3-oxo-3-phenylpropyl)benzoate
CID 12026076
Ethyl 2-[2-(1,3-diazinan-2-ylidene)-3-oxo-3-phenylpropyl]benzoate
CID 12026078
Ethyl 2-[2-(1,3-diazinan-2-ylidene)-3-(4-methylphenyl)-3-oxopropyl]benzoate
CID 101175655
(4-Phenylpiperidin-4-yl) 4-chlorobenzoate
CID 167315151
(4-Phenylpiperidin-4-yl) 4-chloro-2-methylbenzoate
CID 167315556
(4-Phenylpiperidin-4-yl) 4-(4-chlorophenyl)-3-methyl-4-oxobutanoate
CID 167315893
(4-Phenylpiperidin-4-yl) 5-chloro-2-methylbenzoate
CID 167315902
(4-Phenylpiperidin-4-yl) 4-(4-chlorophenyl)-4-oxobutanoate
CID 167316046

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-chlorophenyl)-2-(1,3-diazinan-2-ylidene)-3-oxopropyl]benzoate?
The IUPAC name of ethyl 2-[3-(4-chlorophenyl)-2-(1,3-diazinan-2-ylidene)-3-oxopropyl]benzoate (CID 101175654) is ethyl 2-[3-(4-chlorophenyl)-2-(1,3-diazinan-2-ylidene)-3-oxopropyl]benzoate.
What is the SMILES notation for ethyl 2-[3-(4-chlorophenyl)-2-(1,3-diazinan-2-ylidene)-3-oxopropyl]benzoate?
The canonical SMILES for ethyl 2-[3-(4-chlorophenyl)-2-(1,3-diazinan-2-ylidene)-3-oxopropyl]benzoate is CCOC(=O)c1ccccc1CC(C(=O)c1ccc(Cl)cc1)=C1NCCCN1.
What is the InChIKey of ethyl 2-[3-(4-chlorophenyl)-2-(1,3-diazinan-2-ylidene)-3-oxopropyl]benzoate?
The InChIKey is KLLBRGKCFNEGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3/c1-2-28-22(27)18-7-4-3-6-16(18)14-19(21-24-12-5-13-25-21)20(26)15-8-10-17(23)11-9-15/h3-4,6-11,24-25H,2,5,12-14H2,1H3.
What are the key properties of ethyl 2-[3-(4-chlorophenyl)-2-(1,3-diazinan-2-ylidene)-3-oxopropyl]benzoate?
ethyl 2-[3-(4-chlorophenyl)-2-(1,3-diazinan-2-ylidene)-3-oxopropyl]benzoate has a molecular weight of 398.89 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-chlorophenyl)-2-(1,3-diazinan-2-ylidene)-3-oxopropyl]benzoate is sourced from PubChem (CID 101175654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).