1-[3-[[2-[3-(2,5-dioxopyrrol-1-yl)propoxymethyl]-2-methyl-1,3-dioxolan-4-yl]methoxy]propyl]pyrrole-2,5-dione

C20H26N2O8 — CID 171400383

IUPAC1-[3-[[2-[3-(2,5-dioxopyrrol-1-yl)propoxymethyl]-2-methyl-1,3-dioxolan-4-yl]methoxy]propyl]pyrrole-2,5-dione
SMILESCC1(COCCCN2C(=O)C=CC2=O)OCC(COCCCN2C(=O)C=CC2=O)O1
InChIInChI=1S/C20H26N2O8/c1-20(14-28-11-3-9-22-18(25)6-7-19(22)26)29-13-15(30-20)12-27-10-2-8-21-16(23)4-5-17(21)24/h4-7,15H,2-3,8-14H2,1H3
InChIKeyGICIUTDCPHMRDC-UHFFFAOYSA-N
MW422.43 g/mol
LogP-0.22
Rot. Bonds12

About 1-[3-[[2-[3-(2,5-dioxopyrrol-1-yl)propoxymethyl]-2-methyl-1,3-dioxolan-4-yl]methoxy]propyl]pyrrole-2,5-dione

1-[3-[[2-[3-(2,5-dioxopyrrol-1-yl)propoxymethyl]-2-methyl-1,3-dioxolan-4-yl]methoxy]propyl]pyrrole-2,5-dione (PubChem CID 171400383) has the molecular formula C20H26N2O8 and a molecular weight of 422.43 g/mol. Its IUPAC name is 1-[3-[[2-[3-(2,5-dioxopyrrol-1-yl)propoxymethyl]-2-methyl-1,3-dioxolan-4-yl]methoxy]propyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[3-[[2-[3-(2,5-dioxopyrrol-1-yl)propoxymethyl]-2-methyl-1,3-dioxolan-4-yl]methoxy]propyl]pyrrole-2,5-dione
PubChem CID171400383
Molecular FormulaC20H26N2O8
Molecular Weight422.43 g/mol
Exact Mass422.17
IUPAC Name1-[3-[[2-[3-(2,5-dioxopyrrol-1-yl)propoxymethyl]-2-methyl-1,3-dioxolan-4-yl]methoxy]propyl]pyrrole-2,5-dione
SMILESCC1(COCCCN2C(=O)C=CC2=O)OCC(COCCCN2C(=O)C=CC2=O)O1
InChIInChI=1S/C20H26N2O8/c1-20(14-28-11-3-9-22-18(25)6-7-19(22)26)29-13-15(30-20)12-27-10-2-8-21-16(23)4-5-17(21)24/h4-7,15H,2-3,8-14H2,1H3
InChIKeyGICIUTDCPHMRDC-UHFFFAOYSA-N
XLogP-0.22
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-methyl-4-(nonoxymethyl)-1,3-dioxolan-2-yl]methoxy]propylphosphonic acid
CID 139440420
1-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propoxy]propoxy]propyl]pyrrole-2,5-dione
CID 18417215
4-[(2-methyl-2-tridecyl-1,3-dioxolan-4-yl)methoxy]butane-1-thiol
CID 88985097
3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]propan-1-ol
CID 56946744
10-(2,5-dioxopyrrol-1-yl)decyl acetate
CID 175460428
2-methyl-4-[[2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]methoxymethyl]-2-(2-methylpropyl)-1,3-dioxolane
CID 58219208
(4S)-4-(4-bromobutoxymethyl)-2,2-dimethyl-1,3-dioxolane
CID 118624680
1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 19880482
1-[2-(3,3-dimethyloxiran-2-yl)ethyl]pyrrole-2,5-dione
CID 122459414
1-[2-[2-[2-[2-[[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxymethyl]-1-bicyclo[1.1.1]pentanyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrole-2,5-dione
CID 168985617
1-[3-(2-methylphenoxy)propyl]pyrrole-2,5-dione
CID 94688559
(4S)-4-(2-methoxyethoxymethyl)-2,2-dimethyl-1,3-dioxolane
CID 57158294

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-[3-(2,5-dioxopyrrol-1-yl)propoxymethyl]-2-methyl-1,3-dioxolan-4-yl]methoxy]propyl]pyrrole-2,5-dione?
The IUPAC name of 1-[3-[[2-[3-(2,5-dioxopyrrol-1-yl)propoxymethyl]-2-methyl-1,3-dioxolan-4-yl]methoxy]propyl]pyrrole-2,5-dione (CID 171400383) is 1-[3-[[2-[3-(2,5-dioxopyrrol-1-yl)propoxymethyl]-2-methyl-1,3-dioxolan-4-yl]methoxy]propyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[3-[[2-[3-(2,5-dioxopyrrol-1-yl)propoxymethyl]-2-methyl-1,3-dioxolan-4-yl]methoxy]propyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[3-[[2-[3-(2,5-dioxopyrrol-1-yl)propoxymethyl]-2-methyl-1,3-dioxolan-4-yl]methoxy]propyl]pyrrole-2,5-dione is CC1(COCCCN2C(=O)C=CC2=O)OCC(COCCCN2C(=O)C=CC2=O)O1.
What is the InChIKey of 1-[3-[[2-[3-(2,5-dioxopyrrol-1-yl)propoxymethyl]-2-methyl-1,3-dioxolan-4-yl]methoxy]propyl]pyrrole-2,5-dione?
The InChIKey is GICIUTDCPHMRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O8/c1-20(14-28-11-3-9-22-18(25)6-7-19(22)26)29-13-15(30-20)12-27-10-2-8-21-16(23)4-5-17(21)24/h4-7,15H,2-3,8-14H2,1H3.
What are the key properties of 1-[3-[[2-[3-(2,5-dioxopyrrol-1-yl)propoxymethyl]-2-methyl-1,3-dioxolan-4-yl]methoxy]propyl]pyrrole-2,5-dione?
1-[3-[[2-[3-(2,5-dioxopyrrol-1-yl)propoxymethyl]-2-methyl-1,3-dioxolan-4-yl]methoxy]propyl]pyrrole-2,5-dione has a molecular weight of 422.43 g/mol, XLogP of -0.22, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-[3-(2,5-dioxopyrrol-1-yl)propoxymethyl]-2-methyl-1,3-dioxolan-4-yl]methoxy]propyl]pyrrole-2,5-dione is sourced from PubChem (CID 171400383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).