3-amino-2-(4-fluoro-3-methoxybenzoyl)-7,8-dihydro-6H-benzo[f][1]benzofuran-5-one

C20H16FNO4 — CID 58759618

IUPAC3-amino-2-(4-fluoro-3-methoxybenzoyl)-7,8-dihydro-6H-benzo[f][1]benzofuran-5-one
SMILESCOc1cc(C(=O)c2oc3cc4c(cc3c2N)C(=O)CCC4)ccc1F
InChIInChI=1S/C20H16FNO4/c1-25-17-8-11(5-6-14(17)21)19(24)20-18(22)13-9-12-10(7-16(13)26-20)3-2-4-15(12)23/h5-9H,2-4,22H2,1H3
InChIKeyVWGLEQCFEYLROM-UHFFFAOYSA-N
MW353.35 g/mol
LogP3.91
Rot. Bonds3

About 3-amino-2-(4-fluoro-3-methoxybenzoyl)-7,8-dihydro-6H-benzo[f][1]benzofuran-5-one

3-amino-2-(4-fluoro-3-methoxybenzoyl)-7,8-dihydro-6H-benzo[f][1]benzofuran-5-one (PubChem CID 58759618) has the molecular formula C20H16FNO4 and a molecular weight of 353.35 g/mol. Its IUPAC name is 3-amino-2-(4-fluoro-3-methoxybenzoyl)-7,8-dihydro-6H-benzo[f][1]benzofuran-5-one.

Molecular Properties

Compound Name3-amino-2-(4-fluoro-3-methoxybenzoyl)-7,8-dihydro-6H-benzo[f][1]benzofuran-5-one
PubChem CID58759618
Molecular FormulaC20H16FNO4
Molecular Weight353.35 g/mol
Exact Mass353.11
IUPAC Name3-amino-2-(4-fluoro-3-methoxybenzoyl)-7,8-dihydro-6H-benzo[f][1]benzofuran-5-one
SMILESCOc1cc(C(=O)c2oc3cc4c(cc3c2N)C(=O)CCC4)ccc1F
InChIInChI=1S/C20H16FNO4/c1-25-17-8-11(5-6-14(17)21)19(24)20-18(22)13-9-12-10(7-16(13)26-20)3-2-4-15(12)23/h5-9H,2-4,22H2,1H3
InChIKeyVWGLEQCFEYLROM-UHFFFAOYSA-N
XLogP3.91
TPSA82.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(4-fluoro-3-methoxybenzoyl)-7,8-dihydro-6H-benzo[f][1]benzofuran-5-one?
The IUPAC name of 3-amino-2-(4-fluoro-3-methoxybenzoyl)-7,8-dihydro-6H-benzo[f][1]benzofuran-5-one (CID 58759618) is 3-amino-2-(4-fluoro-3-methoxybenzoyl)-7,8-dihydro-6H-benzo[f][1]benzofuran-5-one.
What is the SMILES notation for 3-amino-2-(4-fluoro-3-methoxybenzoyl)-7,8-dihydro-6H-benzo[f][1]benzofuran-5-one?
The canonical SMILES for 3-amino-2-(4-fluoro-3-methoxybenzoyl)-7,8-dihydro-6H-benzo[f][1]benzofuran-5-one is COc1cc(C(=O)c2oc3cc4c(cc3c2N)C(=O)CCC4)ccc1F.
What is the InChIKey of 3-amino-2-(4-fluoro-3-methoxybenzoyl)-7,8-dihydro-6H-benzo[f][1]benzofuran-5-one?
The InChIKey is VWGLEQCFEYLROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO4/c1-25-17-8-11(5-6-14(17)21)19(24)20-18(22)13-9-12-10(7-16(13)26-20)3-2-4-15(12)23/h5-9H,2-4,22H2,1H3.
What are the key properties of 3-amino-2-(4-fluoro-3-methoxybenzoyl)-7,8-dihydro-6H-benzo[f][1]benzofuran-5-one?
3-amino-2-(4-fluoro-3-methoxybenzoyl)-7,8-dihydro-6H-benzo[f][1]benzofuran-5-one has a molecular weight of 353.35 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(4-fluoro-3-methoxybenzoyl)-7,8-dihydro-6H-benzo[f][1]benzofuran-5-one is sourced from PubChem (CID 58759618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).