methyl 6-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-6-oxohexanoate

C21H28N2O6 — CID 3671097

IUPACmethyl 6-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-6-oxohexanoate
SMILESCOC(=O)CCCCC(=O)N1CCCN1C(=O)C=Cc1cc(OC)ccc1OC
InChIInChI=1S/C21H28N2O6/c1-27-17-10-11-18(28-2)16(15-17)9-12-20(25)23-14-6-13-22(23)19(24)7-4-5-8-21(26)29-3/h9-12,15H,4-8,13-14H2,1-3H3
InChIKeyQSNGXCGLXJVISZ-UHFFFAOYSA-N
MW404.46 g/mol
LogP2.43
Rot. Bonds9

About methyl 6-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-6-oxohexanoate

methyl 6-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-6-oxohexanoate (PubChem CID 3671097) has the molecular formula C21H28N2O6 and a molecular weight of 404.46 g/mol. Its IUPAC name is methyl 6-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-6-oxohexanoate.

Molecular Properties

Compound Namemethyl 6-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-6-oxohexanoate
PubChem CID3671097
Molecular FormulaC21H28N2O6
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Namemethyl 6-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-6-oxohexanoate
SMILESCOC(=O)CCCCC(=O)N1CCCN1C(=O)C=Cc1cc(OC)ccc1OC
InChIInChI=1S/C21H28N2O6/c1-27-17-10-11-18(28-2)16(15-17)9-12-20(25)23-14-6-13-22(23)19(24)7-4-5-8-21(26)29-3/h9-12,15H,4-8,13-14H2,1-3H3
InChIKeyQSNGXCGLXJVISZ-UHFFFAOYSA-N
XLogP2.43
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

ethyl 4-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-4-oxobutanoate
CID 3813620
methyl 2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidine-1-carboxylate
CID 3726048
N-[2-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-2-oxoethyl]-3-methylbenzamide
CID 3496994
2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]-N-methylpyrazolidine-1-carbothioamide
CID 4677410
N-[2-[2-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 74227437
8-[4-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-4-oxobutyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 4254265
3-(2,5-dimethoxyphenyl)-1-[2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one
CID 3813705
(E)-3-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 51058065
3-(2,5-dimethoxyphenyl)-1-[2-(6-methylpyridine-2-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one
CID 3776328
2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]-N-(2-morpholin-4-ylethyl)pyrazolidine-1-carbothioamide
CID 3752895
(E)-3-(2,5-dimethoxyphenyl)-1-[2-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one
CID 74227872
1-[2-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)pyrazolidin-1-yl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 3816010

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-6-oxohexanoate?
The IUPAC name of methyl 6-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-6-oxohexanoate (CID 3671097) is methyl 6-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-6-oxohexanoate.
What is the SMILES notation for methyl 6-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-6-oxohexanoate?
The canonical SMILES for methyl 6-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-6-oxohexanoate is COC(=O)CCCCC(=O)N1CCCN1C(=O)C=Cc1cc(OC)ccc1OC.
What is the InChIKey of methyl 6-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-6-oxohexanoate?
The InChIKey is QSNGXCGLXJVISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O6/c1-27-17-10-11-18(28-2)16(15-17)9-12-20(25)23-14-6-13-22(23)19(24)7-4-5-8-21(26)29-3/h9-12,15H,4-8,13-14H2,1-3H3.
What are the key properties of methyl 6-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-6-oxohexanoate?
methyl 6-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-6-oxohexanoate has a molecular weight of 404.46 g/mol, XLogP of 2.43, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]pyrazolidin-1-yl]-6-oxohexanoate is sourced from PubChem (CID 3671097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).