[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] 2-propylhexanoate

C21H27NO7 — CID 143947780

IUPAC[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] 2-propylhexanoate
SMILESCCCCC(CCC)C(=O)Oc1ccc(COC(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C21H27NO7/c1-3-5-7-16(6-4-2)20(25)28-17-10-8-15(9-11-17)14-27-21(26)29-22-18(23)12-13-19(22)24/h8-11,16H,3-7,12-14H2,1-2H3
InChIKeyVZAKEHBFCHKRQO-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.92
Rot. Bonds10

About [4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] 2-propylhexanoate

[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] 2-propylhexanoate (PubChem CID 143947780) has the molecular formula C21H27NO7 and a molecular weight of 405.45 g/mol. Its IUPAC name is [4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] 2-propylhexanoate.

Molecular Properties

Compound Name[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] 2-propylhexanoate
PubChem CID143947780
Molecular FormulaC21H27NO7
Molecular Weight405.45 g/mol
Exact Mass405.18
IUPAC Name[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] 2-propylhexanoate
SMILESCCCCC(CCC)C(=O)Oc1ccc(COC(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C21H27NO7/c1-3-5-7-16(6-4-2)20(25)28-17-10-8-15(9-11-17)14-27-21(26)29-22-18(23)12-13-19(22)24/h8-11,16H,3-7,12-14H2,1-2H3
InChIKeyVZAKEHBFCHKRQO-UHFFFAOYSA-N
XLogP3.92
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] 2-methyl-4-propoxybutanoate
CID 90124555
(2,5-dioxopyrrolidin-1-yl) 2-propylhexanoate
CID 134214303
(2,5-dioxopyrrolidin-1-yl) 2-propylheptanoate
CID 166769145
bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) (4-methylphenyl)methyl carbonate
CID 162254315
(4-cyclopropylphenyl)methyl (2,5-dioxopyrrolidin-1-yl) carbonate
CID 23577252
[4-[(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxymethyl]phenyl] 2-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]hexanoate
CID 91031249
(2-methylidene-5-oxopyrrolidin-1-yl) [4-[[3-oxo-3-(propylamino)propyl]carbamoyloxy]phenyl]methyl carbonate
CID 90188812
(9,10-dioxoanthracen-2-yl)methyl (2,5-dioxopyrrolidin-1-yl) carbonate
CID 137390827
acetic acid;4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenol;[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl] acetate;[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] acetate;[4-(hydroxymethyl)phenyl] acetate;methane
CID 160510230
CID 88561513
CID 88561513
(2,5-dioxopyrrolidin-1-yl) [(2R)-2-(phenylmethoxycarbonylamino)butyl] carbonate
CID 88793876
2-amino-3-[4-(2-propylpentanoyloxy)phenyl]propanoic acid
CID 56935731

Frequently Asked Questions

What is the IUPAC name of [4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] 2-propylhexanoate?
The IUPAC name of [4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] 2-propylhexanoate (CID 143947780) is [4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] 2-propylhexanoate.
What is the SMILES notation for [4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] 2-propylhexanoate?
The canonical SMILES for [4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] 2-propylhexanoate is CCCCC(CCC)C(=O)Oc1ccc(COC(=O)ON2C(=O)CCC2=O)cc1.
What is the InChIKey of [4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] 2-propylhexanoate?
The InChIKey is VZAKEHBFCHKRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO7/c1-3-5-7-16(6-4-2)20(25)28-17-10-8-15(9-11-17)14-27-21(26)29-22-18(23)12-13-19(22)24/h8-11,16H,3-7,12-14H2,1-2H3.
What are the key properties of [4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] 2-propylhexanoate?
[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] 2-propylhexanoate has a molecular weight of 405.45 g/mol, XLogP of 3.92, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] 2-propylhexanoate is sourced from PubChem (CID 143947780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).