methyl (2E)-2-(2-benzyl-3-oxoisoindol-1-ylidene)-2-(4-fluorophenyl)acetate

C24H18FNO3 — CID 163364064

IUPACmethyl (2E)-2-(2-benzyl-3-oxoisoindol-1-ylidene)-2-(4-fluorophenyl)acetate
SMILESCOC(=O)/C(=C1\c2ccccc2C(=O)N1Cc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C24H18FNO3/c1-29-24(28)21(17-11-13-18(25)14-12-17)22-19-9-5-6-10-20(19)23(27)26(22)15-16-7-3-2-4-8-16/h2-14H,15H2,1H3/b22-21+
InChIKeyAZUNUHRXVLAFDI-QURGRASLSA-N
MW387.41 g/mol
LogP4.52
Rot. Bonds4

About methyl (2E)-2-(2-benzyl-3-oxoisoindol-1-ylidene)-2-(4-fluorophenyl)acetate

methyl (2E)-2-(2-benzyl-3-oxoisoindol-1-ylidene)-2-(4-fluorophenyl)acetate (PubChem CID 163364064) has the molecular formula C24H18FNO3 and a molecular weight of 387.41 g/mol. Its IUPAC name is methyl (2E)-2-(2-benzyl-3-oxoisoindol-1-ylidene)-2-(4-fluorophenyl)acetate.

Molecular Properties

Compound Namemethyl (2E)-2-(2-benzyl-3-oxoisoindol-1-ylidene)-2-(4-fluorophenyl)acetate
PubChem CID163364064
Molecular FormulaC24H18FNO3
Molecular Weight387.41 g/mol
Exact Mass387.13
IUPAC Namemethyl (2E)-2-(2-benzyl-3-oxoisoindol-1-ylidene)-2-(4-fluorophenyl)acetate
SMILESCOC(=O)/C(=C1\c2ccccc2C(=O)N1Cc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C24H18FNO3/c1-29-24(28)21(17-11-13-18(25)14-12-17)22-19-9-5-6-10-20(19)23(27)26(22)15-16-7-3-2-4-8-16/h2-14H,15H2,1H3/b22-21+
InChIKeyAZUNUHRXVLAFDI-QURGRASLSA-N
XLogP4.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-(2-benzyl-3-oxoisoindol-1-ylidene)-2-(4-fluorophenyl)acetate?
The IUPAC name of methyl (2E)-2-(2-benzyl-3-oxoisoindol-1-ylidene)-2-(4-fluorophenyl)acetate (CID 163364064) is methyl (2E)-2-(2-benzyl-3-oxoisoindol-1-ylidene)-2-(4-fluorophenyl)acetate.
What is the SMILES notation for methyl (2E)-2-(2-benzyl-3-oxoisoindol-1-ylidene)-2-(4-fluorophenyl)acetate?
The canonical SMILES for methyl (2E)-2-(2-benzyl-3-oxoisoindol-1-ylidene)-2-(4-fluorophenyl)acetate is COC(=O)/C(=C1\c2ccccc2C(=O)N1Cc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of methyl (2E)-2-(2-benzyl-3-oxoisoindol-1-ylidene)-2-(4-fluorophenyl)acetate?
The InChIKey is AZUNUHRXVLAFDI-QURGRASLSA-N. The full InChI is InChI=1S/C24H18FNO3/c1-29-24(28)21(17-11-13-18(25)14-12-17)22-19-9-5-6-10-20(19)23(27)26(22)15-16-7-3-2-4-8-16/h2-14H,15H2,1H3/b22-21+.
What are the key properties of methyl (2E)-2-(2-benzyl-3-oxoisoindol-1-ylidene)-2-(4-fluorophenyl)acetate?
methyl (2E)-2-(2-benzyl-3-oxoisoindol-1-ylidene)-2-(4-fluorophenyl)acetate has a molecular weight of 387.41 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(2-benzyl-3-oxoisoindol-1-ylidene)-2-(4-fluorophenyl)acetate is sourced from PubChem (CID 163364064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).