[3-(2,5-dimethylphenoxy)-4-oxochromen-7-yl] cyclohexanecarboxylate

C24H24O5 — CID 1187119

IUPAC[3-(2,5-dimethylphenoxy)-4-oxochromen-7-yl] cyclohexanecarboxylate
SMILESCc1ccc(C)c(Oc2coc3cc(OC(=O)C4CCCCC4)ccc3c2=O)c1
InChIInChI=1S/C24H24O5/c1-15-8-9-16(2)20(12-15)29-22-14-27-21-13-18(10-11-19(21)23(22)25)28-24(26)17-6-4-3-5-7-17/h8-14,17H,3-7H2,1-2H3
InChIKeyUGNYMBRTKIXNSB-UHFFFAOYSA-N
MW392.45 g/mol
LogP5.69
Rot. Bonds4

About [3-(2,5-dimethylphenoxy)-4-oxochromen-7-yl] cyclohexanecarboxylate

[3-(2,5-dimethylphenoxy)-4-oxochromen-7-yl] cyclohexanecarboxylate (PubChem CID 1187119) has the molecular formula C24H24O5 and a molecular weight of 392.45 g/mol. Its IUPAC name is [3-(2,5-dimethylphenoxy)-4-oxochromen-7-yl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[3-(2,5-dimethylphenoxy)-4-oxochromen-7-yl] cyclohexanecarboxylate
PubChem CID1187119
Molecular FormulaC24H24O5
Molecular Weight392.45 g/mol
Exact Mass392.16
IUPAC Name[3-(2,5-dimethylphenoxy)-4-oxochromen-7-yl] cyclohexanecarboxylate
SMILESCc1ccc(C)c(Oc2coc3cc(OC(=O)C4CCCCC4)ccc3c2=O)c1
InChIInChI=1S/C24H24O5/c1-15-8-9-16(2)20(12-15)29-22-14-27-21-13-18(10-11-19(21)23(22)25)28-24(26)17-6-4-3-5-7-17/h8-14,17H,3-7H2,1-2H3
InChIKeyUGNYMBRTKIXNSB-UHFFFAOYSA-N
XLogP5.69
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.45
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-(2,5-dimethylphenoxy)-4-oxochromen-7-yl] cyclohexanecarboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(2,5-dimethylphenoxy)-4-oxochromen-7-yl] cyclohexanecarboxylate?
The IUPAC name of [3-(2,5-dimethylphenoxy)-4-oxochromen-7-yl] cyclohexanecarboxylate (CID 1187119) is [3-(2,5-dimethylphenoxy)-4-oxochromen-7-yl] cyclohexanecarboxylate.
What is the SMILES notation for [3-(2,5-dimethylphenoxy)-4-oxochromen-7-yl] cyclohexanecarboxylate?
The canonical SMILES for [3-(2,5-dimethylphenoxy)-4-oxochromen-7-yl] cyclohexanecarboxylate is Cc1ccc(C)c(Oc2coc3cc(OC(=O)C4CCCCC4)ccc3c2=O)c1.
What is the InChIKey of [3-(2,5-dimethylphenoxy)-4-oxochromen-7-yl] cyclohexanecarboxylate?
The InChIKey is UGNYMBRTKIXNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O5/c1-15-8-9-16(2)20(12-15)29-22-14-27-21-13-18(10-11-19(21)23(22)25)28-24(26)17-6-4-3-5-7-17/h8-14,17H,3-7H2,1-2H3.
What are the key properties of [3-(2,5-dimethylphenoxy)-4-oxochromen-7-yl] cyclohexanecarboxylate?
[3-(2,5-dimethylphenoxy)-4-oxochromen-7-yl] cyclohexanecarboxylate has a molecular weight of 392.45 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,5-dimethylphenoxy)-4-oxochromen-7-yl] cyclohexanecarboxylate is sourced from PubChem (CID 1187119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).