7-[11-[4-[4-(6-hydroxyhexoxy)phenyl]phenoxy]undecoxy]chromen-2-one

C38H48O6 — CID 91941162

IUPAC7-[11-[4-[4-(6-hydroxyhexoxy)phenyl]phenoxy]undecoxy]chromen-2-one
SMILESO=c1ccc2ccc(OCCCCCCCCCCCOc3ccc(-c4ccc(OCCCCCCO)cc4)cc3)cc2o1
InChIInChI=1S/C38H48O6/c39-26-10-6-9-13-28-42-35-22-16-32(17-23-35)31-14-20-34(21-15-31)41-27-11-7-4-2-1-3-5-8-12-29-43-36-24-18-33-19-25-38(40)44-37(33)30-36/h14-25,30,39H,1-13,26-29H2
InChIKeyJKXOEOLFXHUIMK-UHFFFAOYSA-N
MW600.80 g/mol
LogP9.36
Rot. Bonds22

About 7-[11-[4-[4-(6-hydroxyhexoxy)phenyl]phenoxy]undecoxy]chromen-2-one

7-[11-[4-[4-(6-hydroxyhexoxy)phenyl]phenoxy]undecoxy]chromen-2-one (PubChem CID 91941162) has the molecular formula C38H48O6 and a molecular weight of 600.80 g/mol. Its IUPAC name is 7-[11-[4-[4-(6-hydroxyhexoxy)phenyl]phenoxy]undecoxy]chromen-2-one.

Molecular Properties

Compound Name7-[11-[4-[4-(6-hydroxyhexoxy)phenyl]phenoxy]undecoxy]chromen-2-one
PubChem CID91941162
Molecular FormulaC38H48O6
Molecular Weight600.80 g/mol
Exact Mass600.35
IUPAC Name7-[11-[4-[4-(6-hydroxyhexoxy)phenyl]phenoxy]undecoxy]chromen-2-one
SMILESO=c1ccc2ccc(OCCCCCCCCCCCOc3ccc(-c4ccc(OCCCCCCO)cc4)cc3)cc2o1
InChIInChI=1S/C38H48O6/c39-26-10-6-9-13-28-42-35-22-16-32(17-23-35)31-14-20-34(21-15-31)41-27-11-7-4-2-1-3-5-8-12-29-43-36-24-18-33-19-25-38(40)44-37(33)30-36/h14-25,30,39H,1-13,26-29H2
InChIKeyJKXOEOLFXHUIMK-UHFFFAOYSA-N
XLogP9.36
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.80
LogP ≤ 59.36
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-(8-hydroxyoctoxy)chromen-2-one
CID 11300756
7-(6-hydroxyhexoxy)chromen-2-one
CID 11369034
6-(2-oxochromen-7-yl)oxyhexanal
CID 11414285
6-(2-hydroxyethoxy)chromen-2-one
CID 89388659
7-[2-(4-propoxyphenoxy)ethoxy]chromen-2-one
CID 112775413
7-[2-(4-fluorophenoxy)ethoxy]chromen-2-one
CID 7233626
11-[4-[4-(11-hydroxyundecoxy)phenyl]phenoxy]undecan-1-ol
CID 15113939
(2-oxochromen-7-yl) 4-(4-butoxyphenyl)benzoate
CID 101338011
7-(2-aminoethoxy)chromen-2-one
CID 82506816
7-[3,4-dihydroxy-3-(hydroxymethyl)butoxy]chromen-2-one
CID 12066855
11-[6-(11-hydroxyundecoxy)naphthalen-2-yl]oxyundecan-1-ol
CID 86182037
4-[4-[4-(4-hydroxybutoxy)phenyl]phenoxy]butan-1-ol
CID 71340264

Frequently Asked Questions

What is the IUPAC name of 7-[11-[4-[4-(6-hydroxyhexoxy)phenyl]phenoxy]undecoxy]chromen-2-one?
The IUPAC name of 7-[11-[4-[4-(6-hydroxyhexoxy)phenyl]phenoxy]undecoxy]chromen-2-one (CID 91941162) is 7-[11-[4-[4-(6-hydroxyhexoxy)phenyl]phenoxy]undecoxy]chromen-2-one.
What is the SMILES notation for 7-[11-[4-[4-(6-hydroxyhexoxy)phenyl]phenoxy]undecoxy]chromen-2-one?
The canonical SMILES for 7-[11-[4-[4-(6-hydroxyhexoxy)phenyl]phenoxy]undecoxy]chromen-2-one is O=c1ccc2ccc(OCCCCCCCCCCCOc3ccc(-c4ccc(OCCCCCCO)cc4)cc3)cc2o1.
What is the InChIKey of 7-[11-[4-[4-(6-hydroxyhexoxy)phenyl]phenoxy]undecoxy]chromen-2-one?
The InChIKey is JKXOEOLFXHUIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48O6/c39-26-10-6-9-13-28-42-35-22-16-32(17-23-35)31-14-20-34(21-15-31)41-27-11-7-4-2-1-3-5-8-12-29-43-36-24-18-33-19-25-38(40)44-37(33)30-36/h14-25,30,39H,1-13,26-29H2.
What are the key properties of 7-[11-[4-[4-(6-hydroxyhexoxy)phenyl]phenoxy]undecoxy]chromen-2-one?
7-[11-[4-[4-(6-hydroxyhexoxy)phenyl]phenoxy]undecoxy]chromen-2-one has a molecular weight of 600.80 g/mol, XLogP of 9.36, 22 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[11-[4-[4-(6-hydroxyhexoxy)phenyl]phenoxy]undecoxy]chromen-2-one is sourced from PubChem (CID 91941162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).