bis[6-(2-oxochromen-7-yl)oxyhexyl] 5-hydroxybenzene-1,3-dicarboxylate

C38H38O11 — CID 86595691

IUPACbis[6-(2-oxochromen-7-yl)oxyhexyl] 5-hydroxybenzene-1,3-dicarboxylate
SMILESO=C(OCCCCCCOc1ccc2ccc(=O)oc2c1)c1cc(O)cc(C(=O)OCCCCCCOc2ccc3ccc(=O)oc3c2)c1
InChIInChI=1S/C38H38O11/c39-30-22-28(37(42)46-19-7-3-1-5-17-44-31-13-9-26-11-15-35(40)48-33(26)24-31)21-29(23-30)38(43)47-20-8-4-2-6-18-45-32-14-10-27-12-16-36(41)49-34(27)25-32/h9-16,21-25,39H,1-8,17-20H2
InChIKeyUTLIKPSDTQYTHB-UHFFFAOYSA-N
MW670.71 g/mol
LogP7.20
Rot. Bonds18

About bis[6-(2-oxochromen-7-yl)oxyhexyl] 5-hydroxybenzene-1,3-dicarboxylate

bis[6-(2-oxochromen-7-yl)oxyhexyl] 5-hydroxybenzene-1,3-dicarboxylate (PubChem CID 86595691) has the molecular formula C38H38O11 and a molecular weight of 670.71 g/mol. Its IUPAC name is bis[6-(2-oxochromen-7-yl)oxyhexyl] 5-hydroxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[6-(2-oxochromen-7-yl)oxyhexyl] 5-hydroxybenzene-1,3-dicarboxylate
PubChem CID86595691
Molecular FormulaC38H38O11
Molecular Weight670.71 g/mol
Exact Mass670.24
IUPAC Namebis[6-(2-oxochromen-7-yl)oxyhexyl] 5-hydroxybenzene-1,3-dicarboxylate
SMILESO=C(OCCCCCCOc1ccc2ccc(=O)oc2c1)c1cc(O)cc(C(=O)OCCCCCCOc2ccc3ccc(=O)oc3c2)c1
InChIInChI=1S/C38H38O11/c39-30-22-28(37(42)46-19-7-3-1-5-17-44-31-13-9-26-11-15-35(40)48-33(26)24-31)21-29(23-30)38(43)47-20-8-4-2-6-18-45-32-14-10-27-12-16-36(41)49-34(27)25-32/h9-16,21-25,39H,1-8,17-20H2
InChIKeyUTLIKPSDTQYTHB-UHFFFAOYSA-N
XLogP7.20
TPSA151.71 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500670.71
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-(8-hydroxyoctoxy)chromen-2-one
CID 11300756
7-(6-hydroxyhexoxy)chromen-2-one
CID 11369034
6-(2-oxochromen-7-yl)oxyhexanal
CID 11414285
7-[11-[4-[4-(6-hydroxyhexoxy)phenyl]phenoxy]undecoxy]chromen-2-one
CID 91941162
7-(2-aminoethoxy)chromen-2-one
CID 82506816
ethyl 5-(2-oxochromen-7-yl)oxypentanoate
CID 10401949
dipotassium;7-(6-bromohexoxy)chromen-2-one;1,6-dibromohexane;hydride;7-hydroxychromen-2-one;methane;oxido formate
CID 158430974
7-(5-pyrazol-1-ylpentoxy)chromen-2-one
CID 178078577
7-[2-(4-propoxyphenoxy)ethoxy]chromen-2-one
CID 112775413
7-[2-(4-fluorophenoxy)ethoxy]chromen-2-one
CID 7233626
7-[2-(3,4-dimethylphenoxy)ethoxy]chromen-2-one
CID 2384022
(2-oxochromen-7-yl) 4-(4-butoxyphenyl)benzoate
CID 101338011

Frequently Asked Questions

What is the IUPAC name of bis[6-(2-oxochromen-7-yl)oxyhexyl] 5-hydroxybenzene-1,3-dicarboxylate?
The IUPAC name of bis[6-(2-oxochromen-7-yl)oxyhexyl] 5-hydroxybenzene-1,3-dicarboxylate (CID 86595691) is bis[6-(2-oxochromen-7-yl)oxyhexyl] 5-hydroxybenzene-1,3-dicarboxylate.
What is the SMILES notation for bis[6-(2-oxochromen-7-yl)oxyhexyl] 5-hydroxybenzene-1,3-dicarboxylate?
The canonical SMILES for bis[6-(2-oxochromen-7-yl)oxyhexyl] 5-hydroxybenzene-1,3-dicarboxylate is O=C(OCCCCCCOc1ccc2ccc(=O)oc2c1)c1cc(O)cc(C(=O)OCCCCCCOc2ccc3ccc(=O)oc3c2)c1.
What is the InChIKey of bis[6-(2-oxochromen-7-yl)oxyhexyl] 5-hydroxybenzene-1,3-dicarboxylate?
The InChIKey is UTLIKPSDTQYTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38O11/c39-30-22-28(37(42)46-19-7-3-1-5-17-44-31-13-9-26-11-15-35(40)48-33(26)24-31)21-29(23-30)38(43)47-20-8-4-2-6-18-45-32-14-10-27-12-16-36(41)49-34(27)25-32/h9-16,21-25,39H,1-8,17-20H2.
What are the key properties of bis[6-(2-oxochromen-7-yl)oxyhexyl] 5-hydroxybenzene-1,3-dicarboxylate?
bis[6-(2-oxochromen-7-yl)oxyhexyl] 5-hydroxybenzene-1,3-dicarboxylate has a molecular weight of 670.71 g/mol, XLogP of 7.20, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[6-(2-oxochromen-7-yl)oxyhexyl] 5-hydroxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 86595691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).