methyl 2-[4-[[2-(4-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetate

C24H25ClN2O4 — CID 58136649

IUPACmethyl 2-[4-[[2-(4-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetate
SMILESCOC(=O)C(c1ccc(CN2N=C(c3ccc(Cl)cc3)OCC2=O)cc1)C1CCCC1
InChIInChI=1S/C24H25ClN2O4/c1-30-24(29)22(17-4-2-3-5-17)18-8-6-16(7-9-18)14-27-21(28)15-31-23(26-27)19-10-12-20(25)13-11-19/h6-13,17,22H,2-5,14-15H2,1H3
InChIKeyHUTHAJUXTWWEMC-UHFFFAOYSA-N
MW440.93 g/mol
LogP4.51
Rot. Bonds6

About methyl 2-[4-[[2-(4-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetate

methyl 2-[4-[[2-(4-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetate (PubChem CID 58136649) has the molecular formula C24H25ClN2O4 and a molecular weight of 440.93 g/mol. Its IUPAC name is methyl 2-[4-[[2-(4-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-(4-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetate
PubChem CID58136649
Molecular FormulaC24H25ClN2O4
Molecular Weight440.93 g/mol
Exact Mass440.15
IUPAC Namemethyl 2-[4-[[2-(4-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetate
SMILESCOC(=O)C(c1ccc(CN2N=C(c3ccc(Cl)cc3)OCC2=O)cc1)C1CCCC1
InChIInChI=1S/C24H25ClN2O4/c1-30-24(29)22(17-4-2-3-5-17)18-8-6-16(7-9-18)14-27-21(28)15-31-23(26-27)19-10-12-20(25)13-11-19/h6-13,17,22H,2-5,14-15H2,1H3
InChIKeyHUTHAJUXTWWEMC-UHFFFAOYSA-N
XLogP4.51
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[4-[[2-(4-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetate with MolForge

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Related Compounds

N,2-dicyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetamide
CID 68746873
trans-methyl (1S,3S)-3-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]cyclopentane-1-carboxylate
CID 58136430
tert-butyl 2-[4-[[2-(2-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetate
CID 58136484
4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]butanoic acid
CID 46908031
3-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]cyclopentane-1-carboxylic acid
CID 76657438
methyl 3-[2-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]prop-2-enoate
CID 76657448
methyl (2R)-2-(4-chlorophenyl)-2-cycloheptylacetate
CID 15317241
4-[[[2-[4-[[2-(3-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetyl]amino]methyl]benzoic acid
CID 58136334
ethyl 3-[4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]prop-2-enoate
CID 76657460
methyl 2-[3-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]-2-methylpropanoate
CID 58136314
3-[5-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]-2-fluorophenyl]propanoic acid
CID 58136543
3-[4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]prop-2-enoic acid
CID 66933164

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-(4-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetate?
The IUPAC name of methyl 2-[4-[[2-(4-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetate (CID 58136649) is methyl 2-[4-[[2-(4-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetate.
What is the SMILES notation for methyl 2-[4-[[2-(4-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetate?
The canonical SMILES for methyl 2-[4-[[2-(4-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetate is COC(=O)C(c1ccc(CN2N=C(c3ccc(Cl)cc3)OCC2=O)cc1)C1CCCC1.
What is the InChIKey of methyl 2-[4-[[2-(4-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetate?
The InChIKey is HUTHAJUXTWWEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O4/c1-30-24(29)22(17-4-2-3-5-17)18-8-6-16(7-9-18)14-27-21(28)15-31-23(26-27)19-10-12-20(25)13-11-19/h6-13,17,22H,2-5,14-15H2,1H3.
What are the key properties of methyl 2-[4-[[2-(4-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetate?
methyl 2-[4-[[2-(4-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetate has a molecular weight of 440.93 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[2-(4-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetate is sourced from PubChem (CID 58136649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).