(3-fluorophenyl)methyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate

C18H12Cl2FNO4 — CID 8752237

IUPAC(3-fluorophenyl)methyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@@H](C(=O)OCc1cccc(F)c1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C18H12Cl2FNO4/c1-9(18(25)26-8-10-3-2-4-11(21)5-10)22-16(23)12-6-14(19)15(20)7-13(12)17(22)24/h2-7,9H,8H2,1H3/t9-/m0/s1
InChIKeyMKDLEVLNNQYFAG-VIFPVBQESA-N
MW396.20 g/mol
LogP3.86
Rot. Bonds4

About (3-fluorophenyl)methyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate

(3-fluorophenyl)methyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 8752237) has the molecular formula C18H12Cl2FNO4 and a molecular weight of 396.20 g/mol. Its IUPAC name is (3-fluorophenyl)methyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
PubChem CID8752237
Molecular FormulaC18H12Cl2FNO4
Molecular Weight396.20 g/mol
Exact Mass395.01
IUPAC Name(3-fluorophenyl)methyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@@H](C(=O)OCc1cccc(F)c1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C18H12Cl2FNO4/c1-9(18(25)26-8-10-3-2-4-11(21)5-10)22-16(23)12-6-14(19)15(20)7-13(12)17(22)24/h2-7,9H,8H2,1H3/t9-/m0/s1
InChIKeyMKDLEVLNNQYFAG-VIFPVBQESA-N
XLogP3.86
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.20
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of (3-fluorophenyl)methyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate (CID 8752237) is (3-fluorophenyl)methyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for (3-fluorophenyl)methyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for (3-fluorophenyl)methyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate is C[C@@H](C(=O)OCc1cccc(F)c1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O.
What is the InChIKey of (3-fluorophenyl)methyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is MKDLEVLNNQYFAG-VIFPVBQESA-N. The full InChI is InChI=1S/C18H12Cl2FNO4/c1-9(18(25)26-8-10-3-2-4-11(21)5-10)22-16(23)12-6-14(19)15(20)7-13(12)17(22)24/h2-7,9H,8H2,1H3/t9-/m0/s1.
What are the key properties of (3-fluorophenyl)methyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate?
(3-fluorophenyl)methyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 396.20 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 8752237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).