8-(2,4-dihydroxy-6-pentylphenoxy)-3-pentyl-1,2-dihydroquinoline-2,6-diol

C25H33NO5 — CID 139383120

IUPAC8-(2,4-dihydroxy-6-pentylphenoxy)-3-pentyl-1,2-dihydroquinoline-2,6-diol
SMILESCCCCCC1=Cc2cc(O)cc(Oc3c(O)cc(O)cc3CCCCC)c2NC1O
InChIInChI=1S/C25H33NO5/c1-3-5-7-9-16-12-19(27)14-21(29)24(16)31-22-15-20(28)13-18-11-17(10-8-6-4-2)25(30)26-23(18)22/h11-15,25-30H,3-10H2,1-2H3
InChIKeyDJNDBINNTOAESM-UHFFFAOYSA-N
MW427.54 g/mol
LogP6.04
Rot. Bonds10

About 8-(2,4-dihydroxy-6-pentylphenoxy)-3-pentyl-1,2-dihydroquinoline-2,6-diol

8-(2,4-dihydroxy-6-pentylphenoxy)-3-pentyl-1,2-dihydroquinoline-2,6-diol (PubChem CID 139383120) has the molecular formula C25H33NO5 and a molecular weight of 427.54 g/mol. Its IUPAC name is 8-(2,4-dihydroxy-6-pentylphenoxy)-3-pentyl-1,2-dihydroquinoline-2,6-diol.

Molecular Properties

Compound Name8-(2,4-dihydroxy-6-pentylphenoxy)-3-pentyl-1,2-dihydroquinoline-2,6-diol
PubChem CID139383120
Molecular FormulaC25H33NO5
Molecular Weight427.54 g/mol
Exact Mass427.24
IUPAC Name8-(2,4-dihydroxy-6-pentylphenoxy)-3-pentyl-1,2-dihydroquinoline-2,6-diol
SMILESCCCCCC1=Cc2cc(O)cc(Oc3c(O)cc(O)cc3CCCCC)c2NC1O
InChIInChI=1S/C25H33NO5/c1-3-5-7-9-16-12-19(27)14-21(29)24(16)31-22-15-20(28)13-18-11-17(10-8-6-4-2)25(30)26-23(18)22/h11-15,25-30H,3-10H2,1-2H3
InChIKeyDJNDBINNTOAESM-UHFFFAOYSA-N
XLogP6.04
TPSA102.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 56.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-(2,4-dihydroxy-6-pentylphenoxy)-6-hydroxy-3-pentyl-1H-quinolin-2-one
CID 129247224
8-(2,4-dihydroxy-6-pentylphenoxy)-6-hydroxy-3-pentyl-2H-isoquinolin-1-one
CID 163339301
5-pentyl-4-propan-2-yloxybenzene-1,3-diol
CID 118547749
8-(2,4-dihydroxy-6-pentylphenoxy)-6-hydroxy-3-pentylisochromen-1-one
CID 38356110
7-methoxy-3-pentyl-1,2-dihydroquinolin-2-ol
CID 90058164
5-heptadecyl-4-methylbenzene-1,3-diol
CID 123730698
4-chloro-3,5-diheptylphenol
CID 67689522
2,6-di(undecyl)benzene-1,4-diol
CID 139946395
2,6-di(tridecyl)benzene-1,4-diol
CID 19033571
(3R)-3-butyl-7-(2,4-dihydroxy-6-pentylphenoxy)-3-hydroxy-5-methoxy-2-benzofuran-1-one
CID 163015250
5-pentyl-4-piperidin-2-ylbenzene-1,3-diol
CID 162788353
methyl 2-heptyl-4,6-dihydroxybenzoate
CID 14581930

Frequently Asked Questions

What is the IUPAC name of 8-(2,4-dihydroxy-6-pentylphenoxy)-3-pentyl-1,2-dihydroquinoline-2,6-diol?
The IUPAC name of 8-(2,4-dihydroxy-6-pentylphenoxy)-3-pentyl-1,2-dihydroquinoline-2,6-diol (CID 139383120) is 8-(2,4-dihydroxy-6-pentylphenoxy)-3-pentyl-1,2-dihydroquinoline-2,6-diol.
What is the SMILES notation for 8-(2,4-dihydroxy-6-pentylphenoxy)-3-pentyl-1,2-dihydroquinoline-2,6-diol?
The canonical SMILES for 8-(2,4-dihydroxy-6-pentylphenoxy)-3-pentyl-1,2-dihydroquinoline-2,6-diol is CCCCCC1=Cc2cc(O)cc(Oc3c(O)cc(O)cc3CCCCC)c2NC1O.
What is the InChIKey of 8-(2,4-dihydroxy-6-pentylphenoxy)-3-pentyl-1,2-dihydroquinoline-2,6-diol?
The InChIKey is DJNDBINNTOAESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO5/c1-3-5-7-9-16-12-19(27)14-21(29)24(16)31-22-15-20(28)13-18-11-17(10-8-6-4-2)25(30)26-23(18)22/h11-15,25-30H,3-10H2,1-2H3.
What are the key properties of 8-(2,4-dihydroxy-6-pentylphenoxy)-3-pentyl-1,2-dihydroquinoline-2,6-diol?
8-(2,4-dihydroxy-6-pentylphenoxy)-3-pentyl-1,2-dihydroquinoline-2,6-diol has a molecular weight of 427.54 g/mol, XLogP of 6.04, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,4-dihydroxy-6-pentylphenoxy)-3-pentyl-1,2-dihydroquinoline-2,6-diol is sourced from PubChem (CID 139383120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).