tert-butyl (Z)-4-(bromomethyl)-5-fluoropent-4-enoate;tert-butyl (Z)-5-fluoro-4-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]pent-4-enoate;5-hydroxy-2,3-dihydroisoindol-1-one

C36H45BrF2N2O8 — CID 159688708

IUPACtert-butyl (Z)-4-(bromomethyl)-5-fluoropent-4-enoate;tert-butyl (Z)-5-fluoro-4-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]pent-4-enoate;5-hydroxy-2,3-dihydroisoindol-1-one
SMILESCC(C)(C)OC(=O)CC/C(=C/F)CBr.CC(C)(C)OC(=O)CC/C(=C/F)COc1ccc2c(c1)CNC2=O.O=C1NCc2cc(O)ccc21
InChIInChI=1S/C18H22FNO4.C10H16BrFO2.C8H7NO2/c1-18(2,3)24-16(21)7-4-12(9-19)11-23-14-5-6-15-13(8-14)10-20-17(15)22;1-10(2,3)14-9(13)5-4-8(6-11)7-12;10-6-1-2-7-5(3-6)4-9-8(7)11/h5-6,8-9H,4,7,10-11H2,1-3H3,(H,20,22);7H,4-6H2,1-3H3;1-3,10H,4H2,(H,9,11)/b12-9-;8-7-;
InChIKeyMWDDQWXMCFMUKK-UQMFRELWSA-N
MW751.66 g/mol
LogP7.28
Rot. Bonds10

About tert-butyl (Z)-4-(bromomethyl)-5-fluoropent-4-enoate;tert-butyl (Z)-5-fluoro-4-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]pent-4-enoate;5-hydroxy-2,3-dihydroisoindol-1-one

tert-butyl (Z)-4-(bromomethyl)-5-fluoropent-4-enoate;tert-butyl (Z)-5-fluoro-4-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]pent-4-enoate;5-hydroxy-2,3-dihydroisoindol-1-one (PubChem CID 159688708) has the molecular formula C36H45BrF2N2O8 and a molecular weight of 751.66 g/mol. Its IUPAC name is tert-butyl (Z)-4-(bromomethyl)-5-fluoropent-4-enoate;tert-butyl (Z)-5-fluoro-4-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]pent-4-enoate;5-hydroxy-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Nametert-butyl (Z)-4-(bromomethyl)-5-fluoropent-4-enoate;tert-butyl (Z)-5-fluoro-4-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]pent-4-enoate;5-hydroxy-2,3-dihydroisoindol-1-one
PubChem CID159688708
Molecular FormulaC36H45BrF2N2O8
Molecular Weight751.66 g/mol
Exact Mass750.23
IUPAC Nametert-butyl (Z)-4-(bromomethyl)-5-fluoropent-4-enoate;tert-butyl (Z)-5-fluoro-4-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]pent-4-enoate;5-hydroxy-2,3-dihydroisoindol-1-one
SMILESCC(C)(C)OC(=O)CC/C(=C/F)CBr.CC(C)(C)OC(=O)CC/C(=C/F)COc1ccc2c(c1)CNC2=O.O=C1NCc2cc(O)ccc21
InChIInChI=1S/C18H22FNO4.C10H16BrFO2.C8H7NO2/c1-18(2,3)24-16(21)7-4-12(9-19)11-23-14-5-6-15-13(8-14)10-20-17(15)22;1-10(2,3)14-9(13)5-4-8(6-11)7-12;10-6-1-2-7-5(3-6)4-9-8(7)11/h5-6,8-9H,4,7,10-11H2,1-3H3,(H,20,22);7H,4-6H2,1-3H3;1-3,10H,4H2,(H,9,11)/b12-9-;8-7-;
InChIKeyMWDDQWXMCFMUKK-UQMFRELWSA-N
XLogP7.28
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.66
LogP ≤ 57.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (Z)-4-(bromomethyl)-5-fluoropent-4-enoate;tert-butyl (Z)-5-fluoro-4-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]pent-4-enoate;5-hydroxy-2,3-dihydroisoindol-1-one?
The IUPAC name of tert-butyl (Z)-4-(bromomethyl)-5-fluoropent-4-enoate;tert-butyl (Z)-5-fluoro-4-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]pent-4-enoate;5-hydroxy-2,3-dihydroisoindol-1-one (CID 159688708) is tert-butyl (Z)-4-(bromomethyl)-5-fluoropent-4-enoate;tert-butyl (Z)-5-fluoro-4-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]pent-4-enoate;5-hydroxy-2,3-dihydroisoindol-1-one.
What is the SMILES notation for tert-butyl (Z)-4-(bromomethyl)-5-fluoropent-4-enoate;tert-butyl (Z)-5-fluoro-4-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]pent-4-enoate;5-hydroxy-2,3-dihydroisoindol-1-one?
The canonical SMILES for tert-butyl (Z)-4-(bromomethyl)-5-fluoropent-4-enoate;tert-butyl (Z)-5-fluoro-4-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]pent-4-enoate;5-hydroxy-2,3-dihydroisoindol-1-one is CC(C)(C)OC(=O)CC/C(=C/F)CBr.CC(C)(C)OC(=O)CC/C(=C/F)COc1ccc2c(c1)CNC2=O.O=C1NCc2cc(O)ccc21.
What is the InChIKey of tert-butyl (Z)-4-(bromomethyl)-5-fluoropent-4-enoate;tert-butyl (Z)-5-fluoro-4-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]pent-4-enoate;5-hydroxy-2,3-dihydroisoindol-1-one?
The InChIKey is MWDDQWXMCFMUKK-UQMFRELWSA-N. The full InChI is InChI=1S/C18H22FNO4.C10H16BrFO2.C8H7NO2/c1-18(2,3)24-16(21)7-4-12(9-19)11-23-14-5-6-15-13(8-14)10-20-17(15)22;1-10(2,3)14-9(13)5-4-8(6-11)7-12;10-6-1-2-7-5(3-6)4-9-8(7)11/h5-6,8-9H,4,7,10-11H2,1-3H3,(H,20,22);7H,4-6H2,1-3H3;1-3,10H,4H2,(H,9,11)/b12-9-;8-7-;.
What are the key properties of tert-butyl (Z)-4-(bromomethyl)-5-fluoropent-4-enoate;tert-butyl (Z)-5-fluoro-4-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]pent-4-enoate;5-hydroxy-2,3-dihydroisoindol-1-one?
tert-butyl (Z)-4-(bromomethyl)-5-fluoropent-4-enoate;tert-butyl (Z)-5-fluoro-4-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]pent-4-enoate;5-hydroxy-2,3-dihydroisoindol-1-one has a molecular weight of 751.66 g/mol, XLogP of 7.28, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (Z)-4-(bromomethyl)-5-fluoropent-4-enoate;tert-butyl (Z)-5-fluoro-4-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]pent-4-enoate;5-hydroxy-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 159688708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).