2-methylpropyl 5-[4-(7-hydroxy-4-oxochromen-3-yl)phenoxy]-2,2-dimethylpentanoate

C26H30O6 — CID 44625222

IUPAC2-methylpropyl 5-[4-(7-hydroxy-4-oxochromen-3-yl)phenoxy]-2,2-dimethylpentanoate
SMILESCC(C)COC(=O)C(C)(C)CCCOc1ccc(-c2coc3cc(O)ccc3c2=O)cc1
InChIInChI=1S/C26H30O6/c1-17(2)15-32-25(29)26(3,4)12-5-13-30-20-9-6-18(7-10-20)22-16-31-23-14-19(27)8-11-21(23)24(22)28/h6-11,14,16-17,27H,5,12-13,15H2,1-4H3
InChIKeyOPEVSKFTKJWYOF-UHFFFAOYSA-N
MW438.52 g/mol
LogP5.55
Rot. Bonds9

About 2-methylpropyl 5-[4-(7-hydroxy-4-oxochromen-3-yl)phenoxy]-2,2-dimethylpentanoate

2-methylpropyl 5-[4-(7-hydroxy-4-oxochromen-3-yl)phenoxy]-2,2-dimethylpentanoate (PubChem CID 44625222) has the molecular formula C26H30O6 and a molecular weight of 438.52 g/mol. Its IUPAC name is 2-methylpropyl 5-[4-(7-hydroxy-4-oxochromen-3-yl)phenoxy]-2,2-dimethylpentanoate.

Molecular Properties

Compound Name2-methylpropyl 5-[4-(7-hydroxy-4-oxochromen-3-yl)phenoxy]-2,2-dimethylpentanoate
PubChem CID44625222
Molecular FormulaC26H30O6
Molecular Weight438.52 g/mol
Exact Mass438.20
IUPAC Name2-methylpropyl 5-[4-(7-hydroxy-4-oxochromen-3-yl)phenoxy]-2,2-dimethylpentanoate
SMILESCC(C)COC(=O)C(C)(C)CCCOc1ccc(-c2coc3cc(O)ccc3c2=O)cc1
InChIInChI=1S/C26H30O6/c1-17(2)15-32-25(29)26(3,4)12-5-13-30-20-9-6-18(7-10-20)22-16-31-23-14-19(27)8-11-21(23)24(22)28/h6-11,14,16-17,27H,5,12-13,15H2,1-4H3
InChIKeyOPEVSKFTKJWYOF-UHFFFAOYSA-N
XLogP5.55
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethoxyphenyl)-7-hydroxychromen-4-one
CID 71406499
7-hex-5-enoxy-3-(4-hydroxyphenyl)chromen-4-one
CID 10925737
ethyl 2-[4-oxo-3-(4-propoxyphenyl)chromen-7-yl]oxypropanoate
CID 3922235
3-(4-hydroxyphenyl)-7-(6-morpholin-4-ylhexoxy)chromen-4-one
CID 56640470
7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one;[3-(4-hydroxyphenyl)-4-oxochromen-7-yl] 2-chloroacetate
CID 158879898
3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-7-hydroxychromen-4-one
CID 54759747
3-(4-acetylphenyl)-7-hydroxychromen-4-one
CID 71506237
4-(7-hydroxy-4-oxochromen-3-yl)benzoic acid
CID 67365953
7-[3-(dimethylamino)propoxy]-3-[4-[3-(dimethylamino)propoxy]phenyl]chromen-4-one
CID 71698611
7-[5-(4-ethylpiperidin-1-yl)pentoxy]-3-(4-hydroxyphenyl)chromen-4-one
CID 56640468
7-hex-5-enoxy-3-(4-hex-5-enoxyphenyl)chromen-4-one
CID 11811829
7-(3-methylbutoxy)-3-phenylchromen-4-one
CID 23931723

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 5-[4-(7-hydroxy-4-oxochromen-3-yl)phenoxy]-2,2-dimethylpentanoate?
The IUPAC name of 2-methylpropyl 5-[4-(7-hydroxy-4-oxochromen-3-yl)phenoxy]-2,2-dimethylpentanoate (CID 44625222) is 2-methylpropyl 5-[4-(7-hydroxy-4-oxochromen-3-yl)phenoxy]-2,2-dimethylpentanoate.
What is the SMILES notation for 2-methylpropyl 5-[4-(7-hydroxy-4-oxochromen-3-yl)phenoxy]-2,2-dimethylpentanoate?
The canonical SMILES for 2-methylpropyl 5-[4-(7-hydroxy-4-oxochromen-3-yl)phenoxy]-2,2-dimethylpentanoate is CC(C)COC(=O)C(C)(C)CCCOc1ccc(-c2coc3cc(O)ccc3c2=O)cc1.
What is the InChIKey of 2-methylpropyl 5-[4-(7-hydroxy-4-oxochromen-3-yl)phenoxy]-2,2-dimethylpentanoate?
The InChIKey is OPEVSKFTKJWYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O6/c1-17(2)15-32-25(29)26(3,4)12-5-13-30-20-9-6-18(7-10-20)22-16-31-23-14-19(27)8-11-21(23)24(22)28/h6-11,14,16-17,27H,5,12-13,15H2,1-4H3.
What are the key properties of 2-methylpropyl 5-[4-(7-hydroxy-4-oxochromen-3-yl)phenoxy]-2,2-dimethylpentanoate?
2-methylpropyl 5-[4-(7-hydroxy-4-oxochromen-3-yl)phenoxy]-2,2-dimethylpentanoate has a molecular weight of 438.52 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 5-[4-(7-hydroxy-4-oxochromen-3-yl)phenoxy]-2,2-dimethylpentanoate is sourced from PubChem (CID 44625222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).