[3-(4-hexoxyphenyl)-2-oxochromen-7-yl] propanoate

C24H26O5 — CID 143982034

IUPAC[3-(4-hexoxyphenyl)-2-oxochromen-7-yl] propanoate
SMILESCCCCCCOc1ccc(-c2cc3ccc(OC(=O)CC)cc3oc2=O)cc1
InChIInChI=1S/C24H26O5/c1-3-5-6-7-14-27-19-11-8-17(9-12-19)21-15-18-10-13-20(28-23(25)4-2)16-22(18)29-24(21)26/h8-13,15-16H,3-7,14H2,1-2H3
InChIKeyALDAQPPPQVCVFZ-UHFFFAOYSA-N
MW394.47 g/mol
LogP5.73
Rot. Bonds9

About [3-(4-hexoxyphenyl)-2-oxochromen-7-yl] propanoate

[3-(4-hexoxyphenyl)-2-oxochromen-7-yl] propanoate (PubChem CID 143982034) has the molecular formula C24H26O5 and a molecular weight of 394.47 g/mol. Its IUPAC name is [3-(4-hexoxyphenyl)-2-oxochromen-7-yl] propanoate.

Molecular Properties

Compound Name[3-(4-hexoxyphenyl)-2-oxochromen-7-yl] propanoate
PubChem CID143982034
Molecular FormulaC24H26O5
Molecular Weight394.47 g/mol
Exact Mass394.18
IUPAC Name[3-(4-hexoxyphenyl)-2-oxochromen-7-yl] propanoate
SMILESCCCCCCOc1ccc(-c2cc3ccc(OC(=O)CC)cc3oc2=O)cc1
InChIInChI=1S/C24H26O5/c1-3-5-6-7-14-27-19-11-8-17(9-12-19)21-15-18-10-13-20(28-23(25)4-2)16-22(18)29-24(21)26/h8-13,15-16H,3-7,14H2,1-2H3
InChIKeyALDAQPPPQVCVFZ-UHFFFAOYSA-N
XLogP5.73
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-(4-hexoxyphenyl)-2-oxochromen-7-yl] propanoate 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-(4-butoxyphenyl)-2-oxochromen-7-yl]oxymethyl propanoate
CID 153303627
3-(4-butoxyphenyl)-7-(hydroxymethoxy)chromen-2-one
CID 126606414
[2-oxo-3-(4-pentylphenyl)chromen-7-yl] acetate
CID 126596683
3-(4-butoxyphenyl)-7-(3-hydroxy-2,2-dimethylpropoxy)chromen-2-one
CID 155262604
7-octoxy-2-oxochromene-3-carboxylic acid
CID 21182395
3-[2-oxo-3-(4-propanoyloxyphenyl)chromen-7-yl]propyl 2-methylprop-2-enoate
CID 147236134
[2-oxo-3-(4-pentylphenyl)chromen-7-yl]oxymethyl 2-methylpropanoate
CID 153303633
[3-(4-decoxyphenyl)-4-oxochromen-7-yl] decanoate
CID 100957035
[3-(3-methyl-1H-benzimidazol-3-ium-2-yl)-2-oxochromen-7-yl] propanoate
CID 5172971
3-acetyl-7-butoxychromen-2-one
CID 166072598
docosyl 4-[7-(diethylamino)-2-oxochromen-3-yl]benzoate
CID 10699393
heptadecyl 4-[7-(diethylamino)-2-oxochromen-3-yl]benzoate
CID 10650819

Frequently Asked Questions

What is the IUPAC name of [3-(4-hexoxyphenyl)-2-oxochromen-7-yl] propanoate?
The IUPAC name of [3-(4-hexoxyphenyl)-2-oxochromen-7-yl] propanoate (CID 143982034) is [3-(4-hexoxyphenyl)-2-oxochromen-7-yl] propanoate.
What is the SMILES notation for [3-(4-hexoxyphenyl)-2-oxochromen-7-yl] propanoate?
The canonical SMILES for [3-(4-hexoxyphenyl)-2-oxochromen-7-yl] propanoate is CCCCCCOc1ccc(-c2cc3ccc(OC(=O)CC)cc3oc2=O)cc1.
What is the InChIKey of [3-(4-hexoxyphenyl)-2-oxochromen-7-yl] propanoate?
The InChIKey is ALDAQPPPQVCVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O5/c1-3-5-6-7-14-27-19-11-8-17(9-12-19)21-15-18-10-13-20(28-23(25)4-2)16-22(18)29-24(21)26/h8-13,15-16H,3-7,14H2,1-2H3.
What are the key properties of [3-(4-hexoxyphenyl)-2-oxochromen-7-yl] propanoate?
[3-(4-hexoxyphenyl)-2-oxochromen-7-yl] propanoate has a molecular weight of 394.47 g/mol, XLogP of 5.73, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-hexoxyphenyl)-2-oxochromen-7-yl] propanoate is sourced from PubChem (CID 143982034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).