2-[4-[(2-chlorophenyl)methoxy]-2-fluorophenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione

C21H17ClFNO3 — CID 134110323

IUPAC2-[4-[(2-chlorophenyl)methoxy]-2-fluorophenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESO=C1C2=C(CCCC2)C(=O)N1c1ccc(OCc2ccccc2Cl)cc1F
InChIInChI=1S/C21H17ClFNO3/c22-17-8-4-1-5-13(17)12-27-14-9-10-19(18(23)11-14)24-20(25)15-6-2-3-7-16(15)21(24)26/h1,4-5,8-11H,2-3,6-7,12H2
InChIKeyVKAAWQTXMBBCQT-UHFFFAOYSA-N
MW385.82 g/mol
LogP4.80
Rot. Bonds4

About 2-[4-[(2-chlorophenyl)methoxy]-2-fluorophenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione

2-[4-[(2-chlorophenyl)methoxy]-2-fluorophenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione (PubChem CID 134110323) has the molecular formula C21H17ClFNO3 and a molecular weight of 385.82 g/mol. Its IUPAC name is 2-[4-[(2-chlorophenyl)methoxy]-2-fluorophenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[(2-chlorophenyl)methoxy]-2-fluorophenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
PubChem CID134110323
Molecular FormulaC21H17ClFNO3
Molecular Weight385.82 g/mol
Exact Mass385.09
IUPAC Name2-[4-[(2-chlorophenyl)methoxy]-2-fluorophenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESO=C1C2=C(CCCC2)C(=O)N1c1ccc(OCc2ccccc2Cl)cc1F
InChIInChI=1S/C21H17ClFNO3/c22-17-8-4-1-5-13(17)12-27-14-9-10-19(18(23)11-14)24-20(25)15-6-2-3-7-16(15)21(24)26/h1,4-5,8-11H,2-3,6-7,12H2
InChIKeyVKAAWQTXMBBCQT-UHFFFAOYSA-N
XLogP4.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.82
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[4-[(2-chlorophenyl)methoxy]-2-fluorophenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[4-[(2-chlorophenyl)methoxy]-2-fluorophenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione (CID 134110323) is 2-[4-[(2-chlorophenyl)methoxy]-2-fluorophenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-[(2-chlorophenyl)methoxy]-2-fluorophenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[4-[(2-chlorophenyl)methoxy]-2-fluorophenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione is O=C1C2=C(CCCC2)C(=O)N1c1ccc(OCc2ccccc2Cl)cc1F.
What is the InChIKey of 2-[4-[(2-chlorophenyl)methoxy]-2-fluorophenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
The InChIKey is VKAAWQTXMBBCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFNO3/c22-17-8-4-1-5-13(17)12-27-14-9-10-19(18(23)11-14)24-20(25)15-6-2-3-7-16(15)21(24)26/h1,4-5,8-11H,2-3,6-7,12H2.
What are the key properties of 2-[4-[(2-chlorophenyl)methoxy]-2-fluorophenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
2-[4-[(2-chlorophenyl)methoxy]-2-fluorophenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione has a molecular weight of 385.82 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chlorophenyl)methoxy]-2-fluorophenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 134110323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).