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

C23H24O6 — CID 153303627

IUPAC[3-(4-butoxyphenyl)-2-oxochromen-7-yl]oxymethyl propanoate
SMILESCCCCOc1ccc(-c2cc3ccc(OCOC(=O)CC)cc3oc2=O)cc1
InChIInChI=1S/C23H24O6/c1-3-5-12-26-18-9-6-16(7-10-18)20-13-17-8-11-19(14-21(17)29-23(20)25)27-15-28-22(24)4-2/h6-11,13-14H,3-5,12,15H2,1-2H3
InChIKeyLPBPAUZGLSOWGU-UHFFFAOYSA-N
MW396.44 g/mol
LogP4.93
Rot. Bonds9

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

[3-(4-butoxyphenyl)-2-oxochromen-7-yl]oxymethyl propanoate (PubChem CID 153303627) has the molecular formula C23H24O6 and a molecular weight of 396.44 g/mol. Its IUPAC name is [3-(4-butoxyphenyl)-2-oxochromen-7-yl]oxymethyl propanoate.

Molecular Properties

Compound Name[3-(4-butoxyphenyl)-2-oxochromen-7-yl]oxymethyl propanoate
PubChem CID153303627
Molecular FormulaC23H24O6
Molecular Weight396.44 g/mol
Exact Mass396.16
IUPAC Name[3-(4-butoxyphenyl)-2-oxochromen-7-yl]oxymethyl propanoate
SMILESCCCCOc1ccc(-c2cc3ccc(OCOC(=O)CC)cc3oc2=O)cc1
InChIInChI=1S/C23H24O6/c1-3-5-12-26-18-9-6-16(7-10-18)20-13-17-8-11-19(14-21(17)29-23(20)25)27-15-28-22(24)4-2/h6-11,13-14H,3-5,12,15H2,1-2H3
InChIKeyLPBPAUZGLSOWGU-UHFFFAOYSA-N
XLogP4.93
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(4-butoxyphenyl)-7-(hydroxymethoxy)chromen-2-one
CID 126606414
[3-(4-hexoxyphenyl)-2-oxochromen-7-yl] propanoate
CID 143982034
3-(4-butoxyphenyl)-7-(3-hydroxy-2,2-dimethylpropoxy)chromen-2-one
CID 155262604
[2-oxo-3-(4-pentylphenyl)chromen-7-yl]oxymethyl 2-methylpropanoate
CID 153303633
3-acetyl-7-butoxychromen-2-one
CID 166072598
[2-oxo-3-(4-pentylphenyl)chromen-7-yl] acetate
CID 126596683
7-[3-(dimethylamino)propoxy]-3-pyridin-4-ylchromen-2-one
CID 23618487
2-[3-(4-fluorophenyl)-2-oxochromen-7-yl]oxyacetamide
CID 1253105
3-[2-oxo-3-(4-propanoyloxyphenyl)chromen-7-yl]propyl 2-methylprop-2-enoate
CID 147236134
7-octoxy-2-oxochromene-3-carboxylic acid
CID 21182395
ethyl (2S)-2-[3-(4-chlorophenyl)-2-oxochromen-7-yl]oxypropanoate
CID 1383024
4-(6-butoxy-1-benzofuran-2-yl)benzaldehyde
CID 59595900

Frequently Asked Questions

What is the IUPAC name of [3-(4-butoxyphenyl)-2-oxochromen-7-yl]oxymethyl propanoate?
The IUPAC name of [3-(4-butoxyphenyl)-2-oxochromen-7-yl]oxymethyl propanoate (CID 153303627) is [3-(4-butoxyphenyl)-2-oxochromen-7-yl]oxymethyl propanoate.
What is the SMILES notation for [3-(4-butoxyphenyl)-2-oxochromen-7-yl]oxymethyl propanoate?
The canonical SMILES for [3-(4-butoxyphenyl)-2-oxochromen-7-yl]oxymethyl propanoate is CCCCOc1ccc(-c2cc3ccc(OCOC(=O)CC)cc3oc2=O)cc1.
What is the InChIKey of [3-(4-butoxyphenyl)-2-oxochromen-7-yl]oxymethyl propanoate?
The InChIKey is LPBPAUZGLSOWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O6/c1-3-5-12-26-18-9-6-16(7-10-18)20-13-17-8-11-19(14-21(17)29-23(20)25)27-15-28-22(24)4-2/h6-11,13-14H,3-5,12,15H2,1-2H3.
What are the key properties of [3-(4-butoxyphenyl)-2-oxochromen-7-yl]oxymethyl propanoate?
[3-(4-butoxyphenyl)-2-oxochromen-7-yl]oxymethyl propanoate has a molecular weight of 396.44 g/mol, XLogP of 4.93, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-butoxyphenyl)-2-oxochromen-7-yl]oxymethyl propanoate is sourced from PubChem (CID 153303627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).