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

C18H11Cl2F2NO4 — CID 47066840

IUPAC(2,3-difluorophenyl)methyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@@H](C(=O)OCc1cccc(F)c1F)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C18H11Cl2F2NO4/c1-8(18(26)27-7-9-3-2-4-14(21)15(9)22)23-16(24)10-5-12(19)13(20)6-11(10)17(23)25/h2-6,8H,7H2,1H3/t8-/m0/s1
InChIKeyMITBZCMKFPXJEQ-QMMMGPOBSA-N
MW414.19 g/mol
LogP4.00
Rot. Bonds4

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

(2,3-difluorophenyl)methyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 47066840) has the molecular formula C18H11Cl2F2NO4 and a molecular weight of 414.19 g/mol. Its IUPAC name is (2,3-difluorophenyl)methyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name(2,3-difluorophenyl)methyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
PubChem CID47066840
Molecular FormulaC18H11Cl2F2NO4
Molecular Weight414.19 g/mol
Exact Mass413.00
IUPAC Name(2,3-difluorophenyl)methyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@@H](C(=O)OCc1cccc(F)c1F)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C18H11Cl2F2NO4/c1-8(18(26)27-7-9-3-2-4-14(21)15(9)22)23-16(24)10-5-12(19)13(20)6-11(10)17(23)25/h2-6,8H,7H2,1H3/t8-/m0/s1
InChIKeyMITBZCMKFPXJEQ-QMMMGPOBSA-N
XLogP4.00
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.19
LogP ≤ 54.00
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 (2,3-difluorophenyl)methyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of (2,3-difluorophenyl)methyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate (CID 47066840) is (2,3-difluorophenyl)methyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for (2,3-difluorophenyl)methyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for (2,3-difluorophenyl)methyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate is C[C@@H](C(=O)OCc1cccc(F)c1F)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O.
What is the InChIKey of (2,3-difluorophenyl)methyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is MITBZCMKFPXJEQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C18H11Cl2F2NO4/c1-8(18(26)27-7-9-3-2-4-14(21)15(9)22)23-16(24)10-5-12(19)13(20)6-11(10)17(23)25/h2-6,8H,7H2,1H3/t8-/m0/s1.
What are the key properties of (2,3-difluorophenyl)methyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate?
(2,3-difluorophenyl)methyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 414.19 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluorophenyl)methyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 47066840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).