[3-(3-methylphenoxy)-4-oxochromen-7-yl] 4-fluorobenzoate

C23H15FO5 — CID 1182984

IUPAC[3-(3-methylphenoxy)-4-oxochromen-7-yl] 4-fluorobenzoate
SMILESCc1cccc(Oc2coc3cc(OC(=O)c4ccc(F)cc4)ccc3c2=O)c1
InChIInChI=1S/C23H15FO5/c1-14-3-2-4-17(11-14)28-21-13-27-20-12-18(9-10-19(20)22(21)25)29-23(26)15-5-7-16(24)8-6-15/h2-13H,1H3
InChIKeyHDZDFARTYMIZEW-UHFFFAOYSA-N
MW390.37 g/mol
LogP5.25
Rot. Bonds4

About [3-(3-methylphenoxy)-4-oxochromen-7-yl] 4-fluorobenzoate

[3-(3-methylphenoxy)-4-oxochromen-7-yl] 4-fluorobenzoate (PubChem CID 1182984) has the molecular formula C23H15FO5 and a molecular weight of 390.37 g/mol. Its IUPAC name is [3-(3-methylphenoxy)-4-oxochromen-7-yl] 4-fluorobenzoate.

Molecular Properties

Compound Name[3-(3-methylphenoxy)-4-oxochromen-7-yl] 4-fluorobenzoate
PubChem CID1182984
Molecular FormulaC23H15FO5
Molecular Weight390.37 g/mol
Exact Mass390.09
IUPAC Name[3-(3-methylphenoxy)-4-oxochromen-7-yl] 4-fluorobenzoate
SMILESCc1cccc(Oc2coc3cc(OC(=O)c4ccc(F)cc4)ccc3c2=O)c1
InChIInChI=1S/C23H15FO5/c1-14-3-2-4-17(11-14)28-21-13-27-20-12-18(9-10-19(20)22(21)25)29-23(26)15-5-7-16(24)8-6-15/h2-13H,1H3
InChIKeyHDZDFARTYMIZEW-UHFFFAOYSA-N
XLogP5.25
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.37
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-(3-methylphenoxy)-4-oxochromen-7-yl] 4-fluorobenzoate 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

[3-(3-methylphenoxy)-4-oxochromen-7-yl] 3,4-dimethoxybenzoate
CID 1182982
[3-(3-methylphenoxy)-4-oxochromen-7-yl] 5-bromopyridine-3-carboxylate
CID 1185774
[3-(3-methylphenoxy)-4-oxochromen-7-yl] 3-(4-methylphenyl)prop-2-enoate
CID 5069692
[3-(3-methylphenoxy)-4-oxochromen-7-yl] 2-[(2R)-butan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 2240868
ethyl 4-[7-(4-chlorobenzoyl)oxy-4-oxochromen-3-yl]oxybenzoate
CID 2026580
[3-(4-ethoxycarbonylphenoxy)-4-oxochromen-7-yl] 2-methoxybenzoate
CID 2003790
[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 4-nitrobenzoate
CID 1181427
[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] 2-methylpropanoate
CID 1181157
5-[[3-(3-methylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylic acid
CID 7138893
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-fluorobenzoate
CID 2017522
5-[[3-(3-methylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylate
CID 7138892
[4-oxo-3-(4-propoxycarbonylphenoxy)chromen-7-yl] 3-nitrobenzoate
CID 2015150

Frequently Asked Questions

What is the IUPAC name of [3-(3-methylphenoxy)-4-oxochromen-7-yl] 4-fluorobenzoate?
The IUPAC name of [3-(3-methylphenoxy)-4-oxochromen-7-yl] 4-fluorobenzoate (CID 1182984) is [3-(3-methylphenoxy)-4-oxochromen-7-yl] 4-fluorobenzoate.
What is the SMILES notation for [3-(3-methylphenoxy)-4-oxochromen-7-yl] 4-fluorobenzoate?
The canonical SMILES for [3-(3-methylphenoxy)-4-oxochromen-7-yl] 4-fluorobenzoate is Cc1cccc(Oc2coc3cc(OC(=O)c4ccc(F)cc4)ccc3c2=O)c1.
What is the InChIKey of [3-(3-methylphenoxy)-4-oxochromen-7-yl] 4-fluorobenzoate?
The InChIKey is HDZDFARTYMIZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15FO5/c1-14-3-2-4-17(11-14)28-21-13-27-20-12-18(9-10-19(20)22(21)25)29-23(26)15-5-7-16(24)8-6-15/h2-13H,1H3.
What are the key properties of [3-(3-methylphenoxy)-4-oxochromen-7-yl] 4-fluorobenzoate?
[3-(3-methylphenoxy)-4-oxochromen-7-yl] 4-fluorobenzoate has a molecular weight of 390.37 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methylphenoxy)-4-oxochromen-7-yl] 4-fluorobenzoate is sourced from PubChem (CID 1182984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).