(3-decoxy-7-hydroxy-2-oxochromen-4-yl) benzoate

C26H30O6 — CID 19928846

IUPAC(3-decoxy-7-hydroxy-2-oxochromen-4-yl) benzoate
SMILESCCCCCCCCCCOc1c(OC(=O)c2ccccc2)c2ccc(O)cc2oc1=O
InChIInChI=1S/C26H30O6/c1-2-3-4-5-6-7-8-12-17-30-24-23(32-25(28)19-13-10-9-11-14-19)21-16-15-20(27)18-22(21)31-26(24)29/h9-11,13-16,18,27H,2-8,12,17H2,1H3
InChIKeyVLCVDOOJXPSNRL-UHFFFAOYSA-N
MW438.52 g/mol
LogP6.24
Rot. Bonds12

About (3-decoxy-7-hydroxy-2-oxochromen-4-yl) benzoate

(3-decoxy-7-hydroxy-2-oxochromen-4-yl) benzoate (PubChem CID 19928846) has the molecular formula C26H30O6 and a molecular weight of 438.52 g/mol. Its IUPAC name is (3-decoxy-7-hydroxy-2-oxochromen-4-yl) benzoate.

Molecular Properties

Compound Name(3-decoxy-7-hydroxy-2-oxochromen-4-yl) benzoate
PubChem CID19928846
Molecular FormulaC26H30O6
Molecular Weight438.52 g/mol
Exact Mass438.20
IUPAC Name(3-decoxy-7-hydroxy-2-oxochromen-4-yl) benzoate
SMILESCCCCCCCCCCOc1c(OC(=O)c2ccccc2)c2ccc(O)cc2oc1=O
InChIInChI=1S/C26H30O6/c1-2-3-4-5-6-7-8-12-17-30-24-23(32-25(28)19-13-10-9-11-14-19)21-16-15-20(27)18-22(21)31-26(24)29/h9-11,13-16,18,27H,2-8,12,17H2,1H3
InChIKeyVLCVDOOJXPSNRL-UHFFFAOYSA-N
XLogP6.24
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(7-decoxy-2-oxo-3-propan-2-yloxychromen-4-yl) benzoate
CID 19929041
4-decoxy-3-[(E)-hex-3-enoxy]-7-hydroxychromen-2-one
CID 19929287
[3-decoxy-5-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] benzoate
CID 19928955
[7-octoxy-2-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate
CID 54242085
[7-octoxy-2-oxo-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate
CID 54242086
[4-acetyloxy-7-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] benzoate
CID 19929300
[7-decoxy-3-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] acetate
CID 19928989
[3-decoxy-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxochromen-4-yl] benzoate
CID 19929364
3-hexoxy-4-hydroxy-7-methoxychromen-2-one
CID 54694152
3-chloro-7-hydroxy-4-methylchromen-2-one;hexadecanoic acid
CID 86592256
[(2R,3S,4S,5R,6S)-6-(3-acetyloxy-4-octoxy-2-oxochromen-7-yl)oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 22867609
[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(3-decoxy-4-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl benzoate
CID 54728892

Frequently Asked Questions

What is the IUPAC name of (3-decoxy-7-hydroxy-2-oxochromen-4-yl) benzoate?
The IUPAC name of (3-decoxy-7-hydroxy-2-oxochromen-4-yl) benzoate (CID 19928846) is (3-decoxy-7-hydroxy-2-oxochromen-4-yl) benzoate.
What is the SMILES notation for (3-decoxy-7-hydroxy-2-oxochromen-4-yl) benzoate?
The canonical SMILES for (3-decoxy-7-hydroxy-2-oxochromen-4-yl) benzoate is CCCCCCCCCCOc1c(OC(=O)c2ccccc2)c2ccc(O)cc2oc1=O.
What is the InChIKey of (3-decoxy-7-hydroxy-2-oxochromen-4-yl) benzoate?
The InChIKey is VLCVDOOJXPSNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O6/c1-2-3-4-5-6-7-8-12-17-30-24-23(32-25(28)19-13-10-9-11-14-19)21-16-15-20(27)18-22(21)31-26(24)29/h9-11,13-16,18,27H,2-8,12,17H2,1H3.
What are the key properties of (3-decoxy-7-hydroxy-2-oxochromen-4-yl) benzoate?
(3-decoxy-7-hydroxy-2-oxochromen-4-yl) benzoate has a molecular weight of 438.52 g/mol, XLogP of 6.24, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-decoxy-7-hydroxy-2-oxochromen-4-yl) benzoate is sourced from PubChem (CID 19928846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).