(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 2-(3-fluorophenyl)acetate

C27H23FO5 — CID 62706199

IUPAC(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 2-(3-fluorophenyl)acetate
SMILESCc1coc2c1C(=O)C(=O)c1c-2ccc2c1C(OC(=O)Cc1cccc(F)c1)CCC2(C)C
InChIInChI=1S/C27H23FO5/c1-14-13-32-26-17-7-8-18-23(22(17)25(31)24(30)21(14)26)19(9-10-27(18,2)3)33-20(29)12-15-5-4-6-16(28)11-15/h4-8,11,13,19H,9-10,12H2,1-3H3
InChIKeyPBQAPBOBOFQEOK-UHFFFAOYSA-N
MW446.47 g/mol
LogP5.67
Rot. Bonds3

About (1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 2-(3-fluorophenyl)acetate

(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 2-(3-fluorophenyl)acetate (PubChem CID 62706199) has the molecular formula C27H23FO5 and a molecular weight of 446.47 g/mol. Its IUPAC name is (1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 2-(3-fluorophenyl)acetate.

Molecular Properties

Compound Name(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 2-(3-fluorophenyl)acetate
PubChem CID62706199
Molecular FormulaC27H23FO5
Molecular Weight446.47 g/mol
Exact Mass446.15
IUPAC Name(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 2-(3-fluorophenyl)acetate
SMILESCc1coc2c1C(=O)C(=O)c1c-2ccc2c1C(OC(=O)Cc1cccc(F)c1)CCC2(C)C
InChIInChI=1S/C27H23FO5/c1-14-13-32-26-17-7-8-18-23(22(17)25(31)24(30)21(14)26)19(9-10-27(18,2)3)33-20(29)12-15-5-4-6-16(28)11-15/h4-8,11,13,19H,9-10,12H2,1-3H3
InChIKeyPBQAPBOBOFQEOK-UHFFFAOYSA-N
XLogP5.67
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.47
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 2-(3-fluorophenyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) adamantane-1-carboxylate
CID 132582921
(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 4-methoxybenzoate
CID 62705854
1-(2-amino-1-methylcyclopentyl)-2-(3-fluorophenyl)ethanone
CID 116607121
fluoro 2-(3-fluorophenyl)acetate
CID 144594413
1-(1-ethoxy-4-methylcyclohexyl)-2-(3-fluorophenyl)ethanone
CID 116749463
2-(3-fluorophenyl)-1-[(1R,6S)-2,2,6-trimethylcyclohexyl]ethanone
CID 71582377
2-(3-fluorophenyl)-1-(1-hydroxy-4-methylcyclohexyl)ethanone
CID 103450824
2-(3-fluorophenyl)-1-(1-methoxy-4-methylcyclohexyl)ethanone
CID 116749228
2-(3-fluorophenyl)-N-[[1-(methylaminomethyl)cyclobutyl]methyl]acetamide
CID 115267551
propyl 2-(3-fluorophenyl)acetate
CID 43389577
[(2R)-1-amino-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate
CID 8590359
1-(1-ethoxycyclopentyl)-2-(3-fluorophenyl)ethanone
CID 116747889

Frequently Asked Questions

What is the IUPAC name of (1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 2-(3-fluorophenyl)acetate?
The IUPAC name of (1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 2-(3-fluorophenyl)acetate (CID 62706199) is (1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 2-(3-fluorophenyl)acetate.
What is the SMILES notation for (1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 2-(3-fluorophenyl)acetate?
The canonical SMILES for (1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 2-(3-fluorophenyl)acetate is Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1C(OC(=O)Cc1cccc(F)c1)CCC2(C)C.
What is the InChIKey of (1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 2-(3-fluorophenyl)acetate?
The InChIKey is PBQAPBOBOFQEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FO5/c1-14-13-32-26-17-7-8-18-23(22(17)25(31)24(30)21(14)26)19(9-10-27(18,2)3)33-20(29)12-15-5-4-6-16(28)11-15/h4-8,11,13,19H,9-10,12H2,1-3H3.
What are the key properties of (1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 2-(3-fluorophenyl)acetate?
(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 2-(3-fluorophenyl)acetate has a molecular weight of 446.47 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 2-(3-fluorophenyl)acetate is sourced from PubChem (CID 62706199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).