5-fluoro-6-methoxy-2-phenylmethoxybenzo[de]isoquinoline-1,3-dione

C20H14FNO4 — CID 22623901

IUPAC5-fluoro-6-methoxy-2-phenylmethoxybenzo[de]isoquinoline-1,3-dione
SMILESCOc1c(F)cc2c3c(cccc13)C(=O)N(OCc1ccccc1)C2=O
InChIInChI=1S/C20H14FNO4/c1-25-18-13-8-5-9-14-17(13)15(10-16(18)21)20(24)22(19(14)23)26-11-12-6-3-2-4-7-12/h2-10H,11H2,1H3
InChIKeyMTVAXQRAVYSHND-UHFFFAOYSA-N
MW351.33 g/mol
LogP3.72
Rot. Bonds4

About 5-fluoro-6-methoxy-2-phenylmethoxybenzo[de]isoquinoline-1,3-dione

5-fluoro-6-methoxy-2-phenylmethoxybenzo[de]isoquinoline-1,3-dione (PubChem CID 22623901) has the molecular formula C20H14FNO4 and a molecular weight of 351.33 g/mol. Its IUPAC name is 5-fluoro-6-methoxy-2-phenylmethoxybenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name5-fluoro-6-methoxy-2-phenylmethoxybenzo[de]isoquinoline-1,3-dione
PubChem CID22623901
Molecular FormulaC20H14FNO4
Molecular Weight351.33 g/mol
Exact Mass351.09
IUPAC Name5-fluoro-6-methoxy-2-phenylmethoxybenzo[de]isoquinoline-1,3-dione
SMILESCOc1c(F)cc2c3c(cccc13)C(=O)N(OCc1ccccc1)C2=O
InChIInChI=1S/C20H14FNO4/c1-25-18-13-8-5-9-14-17(13)15(10-16(18)21)20(24)22(19(14)23)26-11-12-6-3-2-4-7-12/h2-10H,11H2,1H3
InChIKeyMTVAXQRAVYSHND-UHFFFAOYSA-N
XLogP3.72
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 53.72
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 5-fluoro-6-methoxy-2-phenylmethoxybenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 5-fluoro-6-methoxy-2-phenylmethoxybenzo[de]isoquinoline-1,3-dione (CID 22623901) is 5-fluoro-6-methoxy-2-phenylmethoxybenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 5-fluoro-6-methoxy-2-phenylmethoxybenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 5-fluoro-6-methoxy-2-phenylmethoxybenzo[de]isoquinoline-1,3-dione is COc1c(F)cc2c3c(cccc13)C(=O)N(OCc1ccccc1)C2=O.
What is the InChIKey of 5-fluoro-6-methoxy-2-phenylmethoxybenzo[de]isoquinoline-1,3-dione?
The InChIKey is MTVAXQRAVYSHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FNO4/c1-25-18-13-8-5-9-14-17(13)15(10-16(18)21)20(24)22(19(14)23)26-11-12-6-3-2-4-7-12/h2-10H,11H2,1H3.
What are the key properties of 5-fluoro-6-methoxy-2-phenylmethoxybenzo[de]isoquinoline-1,3-dione?
5-fluoro-6-methoxy-2-phenylmethoxybenzo[de]isoquinoline-1,3-dione has a molecular weight of 351.33 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-methoxy-2-phenylmethoxybenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 22623901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).