(5-chloro-1,3-dioxoisoindol-2-yl) 6-prop-2-enoyloxyhexanoate

C17H16ClNO6 — CID 139619241

IUPAC(5-chloro-1,3-dioxoisoindol-2-yl) 6-prop-2-enoyloxyhexanoate
SMILESC=CC(=O)OCCCCCC(=O)ON1C(=O)c2ccc(Cl)cc2C1=O
InChIInChI=1S/C17H16ClNO6/c1-2-14(20)24-9-5-3-4-6-15(21)25-19-16(22)12-8-7-11(18)10-13(12)17(19)23/h2,7-8,10H,1,3-6,9H2
InChIKeyOZKITXAPOLEULD-UHFFFAOYSA-N
MW365.77 g/mol
LogP2.68
Rot. Bonds8

About (5-chloro-1,3-dioxoisoindol-2-yl) 6-prop-2-enoyloxyhexanoate

(5-chloro-1,3-dioxoisoindol-2-yl) 6-prop-2-enoyloxyhexanoate (PubChem CID 139619241) has the molecular formula C17H16ClNO6 and a molecular weight of 365.77 g/mol. Its IUPAC name is (5-chloro-1,3-dioxoisoindol-2-yl) 6-prop-2-enoyloxyhexanoate.

Molecular Properties

Compound Name(5-chloro-1,3-dioxoisoindol-2-yl) 6-prop-2-enoyloxyhexanoate
PubChem CID139619241
Molecular FormulaC17H16ClNO6
Molecular Weight365.77 g/mol
Exact Mass365.07
IUPAC Name(5-chloro-1,3-dioxoisoindol-2-yl) 6-prop-2-enoyloxyhexanoate
SMILESC=CC(=O)OCCCCCC(=O)ON1C(=O)c2ccc(Cl)cc2C1=O
InChIInChI=1S/C17H16ClNO6/c1-2-14(20)24-9-5-3-4-6-15(21)25-19-16(22)12-8-7-11(18)10-13(12)17(19)23/h2,7-8,10H,1,3-6,9H2
InChIKeyOZKITXAPOLEULD-UHFFFAOYSA-N
XLogP2.68
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.77
LogP ≤ 52.68
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[4-(4-chlorophenyl)phenyl] 4-prop-2-enoyloxybutanoate
CID 166069257
(4-methylphenyl) 7-prop-2-enoyloxyheptanoate
CID 21049752
11-(4-chlorophenyl)sulfanylundecyl prop-2-enoate
CID 169195857
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
4-prop-2-enoyloxybutyl 6-hydroxyhexanoate
CID 141175225
6-[4-[3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59768932
ethyl 6-[6-[6-[6-[6-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate
CID 100953940
[2,2-bis(6-prop-2-enoyloxyhexanoyloxymethyl)-3-(5-prop-2-enoyloxypentanoyloxy)propyl] 6-prop-2-enoyloxyhexanoate
CID 176640441
6-prop-2-enoyloxyhexyl octanoate
CID 54500825
furan-2-yl 6-prop-2-enoyloxyhexanoate
CID 142653913
4-oxo-4-[6-oxo-6-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]hexoxy]butanoic acid;4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid
CID 159615656

Frequently Asked Questions

What is the IUPAC name of (5-chloro-1,3-dioxoisoindol-2-yl) 6-prop-2-enoyloxyhexanoate?
The IUPAC name of (5-chloro-1,3-dioxoisoindol-2-yl) 6-prop-2-enoyloxyhexanoate (CID 139619241) is (5-chloro-1,3-dioxoisoindol-2-yl) 6-prop-2-enoyloxyhexanoate.
What is the SMILES notation for (5-chloro-1,3-dioxoisoindol-2-yl) 6-prop-2-enoyloxyhexanoate?
The canonical SMILES for (5-chloro-1,3-dioxoisoindol-2-yl) 6-prop-2-enoyloxyhexanoate is C=CC(=O)OCCCCCC(=O)ON1C(=O)c2ccc(Cl)cc2C1=O.
What is the InChIKey of (5-chloro-1,3-dioxoisoindol-2-yl) 6-prop-2-enoyloxyhexanoate?
The InChIKey is OZKITXAPOLEULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO6/c1-2-14(20)24-9-5-3-4-6-15(21)25-19-16(22)12-8-7-11(18)10-13(12)17(19)23/h2,7-8,10H,1,3-6,9H2.
What are the key properties of (5-chloro-1,3-dioxoisoindol-2-yl) 6-prop-2-enoyloxyhexanoate?
(5-chloro-1,3-dioxoisoindol-2-yl) 6-prop-2-enoyloxyhexanoate has a molecular weight of 365.77 g/mol, XLogP of 2.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1,3-dioxoisoindol-2-yl) 6-prop-2-enoyloxyhexanoate is sourced from PubChem (CID 139619241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).