2-[3-(4-chloro-2-fluorobut-3-yn-2-yl)oxyphenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione

C18H15ClFNO3 — CID 139967899

IUPAC2-[3-(4-chloro-2-fluorobut-3-yn-2-yl)oxyphenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESCC(F)(C#CCl)Oc1cccc(N2C(=O)C3=C(CCCC3)C2=O)c1
InChIInChI=1S/C18H15ClFNO3/c1-18(20,9-10-19)24-13-6-4-5-12(11-13)21-16(22)14-7-2-3-8-15(14)17(21)23/h4-6,11H,2-3,7-8H2,1H3
InChIKeyIZEFNFOMEINRRQ-UHFFFAOYSA-N
MW347.77 g/mol
LogP3.69
Rot. Bonds3

About 2-[3-(4-chloro-2-fluorobut-3-yn-2-yl)oxyphenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione

2-[3-(4-chloro-2-fluorobut-3-yn-2-yl)oxyphenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione (PubChem CID 139967899) has the molecular formula C18H15ClFNO3 and a molecular weight of 347.77 g/mol. Its IUPAC name is 2-[3-(4-chloro-2-fluorobut-3-yn-2-yl)oxyphenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(4-chloro-2-fluorobut-3-yn-2-yl)oxyphenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
PubChem CID139967899
Molecular FormulaC18H15ClFNO3
Molecular Weight347.77 g/mol
Exact Mass347.07
IUPAC Name2-[3-(4-chloro-2-fluorobut-3-yn-2-yl)oxyphenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESCC(F)(C#CCl)Oc1cccc(N2C(=O)C3=C(CCCC3)C2=O)c1
InChIInChI=1S/C18H15ClFNO3/c1-18(20,9-10-19)24-13-6-4-5-12(11-13)21-16(22)14-7-2-3-8-15(14)17(21)23/h4-6,11H,2-3,7-8H2,1H3
InChIKeyIZEFNFOMEINRRQ-UHFFFAOYSA-N
XLogP3.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.77
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chloro-2-fluorobut-3-yn-2-yl)oxyphenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[3-(4-chloro-2-fluorobut-3-yn-2-yl)oxyphenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione (CID 139967899) is 2-[3-(4-chloro-2-fluorobut-3-yn-2-yl)oxyphenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[3-(4-chloro-2-fluorobut-3-yn-2-yl)oxyphenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[3-(4-chloro-2-fluorobut-3-yn-2-yl)oxyphenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione is CC(F)(C#CCl)Oc1cccc(N2C(=O)C3=C(CCCC3)C2=O)c1.
What is the InChIKey of 2-[3-(4-chloro-2-fluorobut-3-yn-2-yl)oxyphenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
The InChIKey is IZEFNFOMEINRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFNO3/c1-18(20,9-10-19)24-13-6-4-5-12(11-13)21-16(22)14-7-2-3-8-15(14)17(21)23/h4-6,11H,2-3,7-8H2,1H3.
What are the key properties of 2-[3-(4-chloro-2-fluorobut-3-yn-2-yl)oxyphenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
2-[3-(4-chloro-2-fluorobut-3-yn-2-yl)oxyphenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione has a molecular weight of 347.77 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chloro-2-fluorobut-3-yn-2-yl)oxyphenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 139967899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).