2-(7-fluoro-2-oxo-4-propan-2-ylchromen-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione

C20H18FNO4 — CID 139642657

IUPAC2-(7-fluoro-2-oxo-4-propan-2-ylchromen-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESCC(C)c1cc(=O)oc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc12
InChIInChI=1S/C20H18FNO4/c1-10(2)13-8-18(23)26-17-9-15(21)16(7-14(13)17)22-19(24)11-5-3-4-6-12(11)20(22)25/h7-10H,3-6H2,1-2H3
InChIKeyHJYRKNQFXBDSPX-UHFFFAOYSA-N
MW355.37 g/mol
LogP3.80
Rot. Bonds2

About 2-(7-fluoro-2-oxo-4-propan-2-ylchromen-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione

2-(7-fluoro-2-oxo-4-propan-2-ylchromen-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione (PubChem CID 139642657) has the molecular formula C20H18FNO4 and a molecular weight of 355.37 g/mol. Its IUPAC name is 2-(7-fluoro-2-oxo-4-propan-2-ylchromen-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(7-fluoro-2-oxo-4-propan-2-ylchromen-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione
PubChem CID139642657
Molecular FormulaC20H18FNO4
Molecular Weight355.37 g/mol
Exact Mass355.12
IUPAC Name2-(7-fluoro-2-oxo-4-propan-2-ylchromen-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESCC(C)c1cc(=O)oc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc12
InChIInChI=1S/C20H18FNO4/c1-10(2)13-8-18(23)26-17-9-15(21)16(7-14(13)17)22-19(24)11-5-3-4-6-12(11)20(22)25/h7-10H,3-6H2,1-2H3
InChIKeyHJYRKNQFXBDSPX-UHFFFAOYSA-N
XLogP3.80
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-2-oxo-4-propan-2-ylchromen-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(7-fluoro-2-oxo-4-propan-2-ylchromen-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione (CID 139642657) is 2-(7-fluoro-2-oxo-4-propan-2-ylchromen-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(7-fluoro-2-oxo-4-propan-2-ylchromen-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(7-fluoro-2-oxo-4-propan-2-ylchromen-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione is CC(C)c1cc(=O)oc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc12.
What is the InChIKey of 2-(7-fluoro-2-oxo-4-propan-2-ylchromen-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
The InChIKey is HJYRKNQFXBDSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO4/c1-10(2)13-8-18(23)26-17-9-15(21)16(7-14(13)17)22-19(24)11-5-3-4-6-12(11)20(22)25/h7-10H,3-6H2,1-2H3.
What are the key properties of 2-(7-fluoro-2-oxo-4-propan-2-ylchromen-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
2-(7-fluoro-2-oxo-4-propan-2-ylchromen-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione has a molecular weight of 355.37 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-2-oxo-4-propan-2-ylchromen-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 139642657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).