ethyl 2-[3-(4-chlorophenyl)-2-imidazolidin-2-ylidene-3-oxopropyl]benzoate

C21H21ClN2O3 — CID 11417755

IUPACethyl 2-[3-(4-chlorophenyl)-2-imidazolidin-2-ylidene-3-oxopropyl]benzoate
SMILESCCOC(=O)c1ccccc1CC(C(=O)c1ccc(Cl)cc1)=C1NCCN1
InChIInChI=1S/C21H21ClN2O3/c1-2-27-21(26)17-6-4-3-5-15(17)13-18(20-23-11-12-24-20)19(25)14-7-9-16(22)10-8-14/h3-10,23-24H,2,11-13H2,1H3
InChIKeyHBDYIPPOGAGTDT-UHFFFAOYSA-N
MW384.86 g/mol
LogP3.35
Rot. Bonds6

About ethyl 2-[3-(4-chlorophenyl)-2-imidazolidin-2-ylidene-3-oxopropyl]benzoate

ethyl 2-[3-(4-chlorophenyl)-2-imidazolidin-2-ylidene-3-oxopropyl]benzoate (PubChem CID 11417755) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is ethyl 2-[3-(4-chlorophenyl)-2-imidazolidin-2-ylidene-3-oxopropyl]benzoate.

Molecular Properties

Compound Nameethyl 2-[3-(4-chlorophenyl)-2-imidazolidin-2-ylidene-3-oxopropyl]benzoate
PubChem CID11417755
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Nameethyl 2-[3-(4-chlorophenyl)-2-imidazolidin-2-ylidene-3-oxopropyl]benzoate
SMILESCCOC(=O)c1ccccc1CC(C(=O)c1ccc(Cl)cc1)=C1NCCN1
InChIInChI=1S/C21H21ClN2O3/c1-2-27-21(26)17-6-4-3-5-15(17)13-18(20-23-11-12-24-20)19(25)14-7-9-16(22)10-8-14/h3-10,23-24H,2,11-13H2,1H3
InChIKeyHBDYIPPOGAGTDT-UHFFFAOYSA-N
XLogP3.35
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 53.35
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-chlorophenyl)-2-imidazolidin-2-ylidene-3-oxopropyl]benzoate?
The IUPAC name of ethyl 2-[3-(4-chlorophenyl)-2-imidazolidin-2-ylidene-3-oxopropyl]benzoate (CID 11417755) is ethyl 2-[3-(4-chlorophenyl)-2-imidazolidin-2-ylidene-3-oxopropyl]benzoate.
What is the SMILES notation for ethyl 2-[3-(4-chlorophenyl)-2-imidazolidin-2-ylidene-3-oxopropyl]benzoate?
The canonical SMILES for ethyl 2-[3-(4-chlorophenyl)-2-imidazolidin-2-ylidene-3-oxopropyl]benzoate is CCOC(=O)c1ccccc1CC(C(=O)c1ccc(Cl)cc1)=C1NCCN1.
What is the InChIKey of ethyl 2-[3-(4-chlorophenyl)-2-imidazolidin-2-ylidene-3-oxopropyl]benzoate?
The InChIKey is HBDYIPPOGAGTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-2-27-21(26)17-6-4-3-5-15(17)13-18(20-23-11-12-24-20)19(25)14-7-9-16(22)10-8-14/h3-10,23-24H,2,11-13H2,1H3.
What are the key properties of ethyl 2-[3-(4-chlorophenyl)-2-imidazolidin-2-ylidene-3-oxopropyl]benzoate?
ethyl 2-[3-(4-chlorophenyl)-2-imidazolidin-2-ylidene-3-oxopropyl]benzoate has a molecular weight of 384.86 g/mol, XLogP of 3.35, 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-imidazolidin-2-ylidene-3-oxopropyl]benzoate is sourced from PubChem (CID 11417755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).