[3-(2-methoxyphenoxy)-4-oxochromen-7-yl] cyclohexanecarboxylate

C23H22O6 — CID 2017078

IUPAC[3-(2-methoxyphenoxy)-4-oxochromen-7-yl] cyclohexanecarboxylate
SMILESCOc1ccccc1Oc1coc2cc(OC(=O)C3CCCCC3)ccc2c1=O
InChIInChI=1S/C23H22O6/c1-26-18-9-5-6-10-19(18)29-21-14-27-20-13-16(11-12-17(20)22(21)24)28-23(25)15-7-3-2-4-8-15/h5-6,9-15H,2-4,7-8H2,1H3
InChIKeyMTUPLKGOHNBTCI-UHFFFAOYSA-N
MW394.42 g/mol
LogP5.08
Rot. Bonds5

About [3-(2-methoxyphenoxy)-4-oxochromen-7-yl] cyclohexanecarboxylate

[3-(2-methoxyphenoxy)-4-oxochromen-7-yl] cyclohexanecarboxylate (PubChem CID 2017078) has the molecular formula C23H22O6 and a molecular weight of 394.42 g/mol. Its IUPAC name is [3-(2-methoxyphenoxy)-4-oxochromen-7-yl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[3-(2-methoxyphenoxy)-4-oxochromen-7-yl] cyclohexanecarboxylate
PubChem CID2017078
Molecular FormulaC23H22O6
Molecular Weight394.42 g/mol
Exact Mass394.14
IUPAC Name[3-(2-methoxyphenoxy)-4-oxochromen-7-yl] cyclohexanecarboxylate
SMILESCOc1ccccc1Oc1coc2cc(OC(=O)C3CCCCC3)ccc2c1=O
InChIInChI=1S/C23H22O6/c1-26-18-9-5-6-10-19(18)29-21-14-27-20-13-16(11-12-17(20)22(21)24)28-23(25)15-7-3-2-4-8-15/h5-6,9-15H,2-4,7-8H2,1H3
InChIKeyMTUPLKGOHNBTCI-UHFFFAOYSA-N
XLogP5.08
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.42
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-(2-methoxyphenoxy)-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

Related Compounds

[3-(2,5-dimethylphenoxy)-4-oxochromen-7-yl] cyclohexanecarboxylate
CID 1187119
methyl 2-[3-(2-methoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 3725199
[3-(2-bromophenoxy)-4-oxochromen-7-yl] 2-methoxybenzoate
CID 1181326
[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] (2R)-oxolane-2-carboxylate
CID 7082784
[3-(2-bromophenoxy)-4-oxochromen-7-yl] N,N-dimethylcarbamate
CID 1307439
N-cyclohexyl-2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxyacetamide
CID 1192171
[3-(2-bromophenoxy)-4-oxochromen-7-yl] phenyl carbonate
CID 23996254
[3-(2-bromophenoxy)-4-oxochromen-7-yl] 2-bromobenzoate
CID 2024878
[3-(4-chloro-3,5-dimethylphenoxy)-4-oxochromen-7-yl] (2R)-oxolane-2-carboxylate
CID 7082791
[3-(4-ethoxycarbonylphenoxy)-4-oxochromen-7-yl] 2-methoxybenzoate
CID 2003790
(4-oxo-3-phenoxychromen-7-yl) 2-aminopropanoate
CID 21204069
[3-(3-methylphenoxy)-4-oxochromen-7-yl] 3,4-dimethoxybenzoate
CID 1182982

Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxyphenoxy)-4-oxochromen-7-yl] cyclohexanecarboxylate?
The IUPAC name of [3-(2-methoxyphenoxy)-4-oxochromen-7-yl] cyclohexanecarboxylate (CID 2017078) is [3-(2-methoxyphenoxy)-4-oxochromen-7-yl] cyclohexanecarboxylate.
What is the SMILES notation for [3-(2-methoxyphenoxy)-4-oxochromen-7-yl] cyclohexanecarboxylate?
The canonical SMILES for [3-(2-methoxyphenoxy)-4-oxochromen-7-yl] cyclohexanecarboxylate is COc1ccccc1Oc1coc2cc(OC(=O)C3CCCCC3)ccc2c1=O.
What is the InChIKey of [3-(2-methoxyphenoxy)-4-oxochromen-7-yl] cyclohexanecarboxylate?
The InChIKey is MTUPLKGOHNBTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O6/c1-26-18-9-5-6-10-19(18)29-21-14-27-20-13-16(11-12-17(20)22(21)24)28-23(25)15-7-3-2-4-8-15/h5-6,9-15H,2-4,7-8H2,1H3.
What are the key properties of [3-(2-methoxyphenoxy)-4-oxochromen-7-yl] cyclohexanecarboxylate?
[3-(2-methoxyphenoxy)-4-oxochromen-7-yl] cyclohexanecarboxylate has a molecular weight of 394.42 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methoxyphenoxy)-4-oxochromen-7-yl] cyclohexanecarboxylate is sourced from PubChem (CID 2017078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).