8-(2,4-dihydroxy-6-pentylphenoxy)-6-hydroxy-3-pentyl-2H-isoquinolin-1-one

C25H31NO5 — CID 163339301

IUPAC8-(2,4-dihydroxy-6-pentylphenoxy)-6-hydroxy-3-pentyl-2H-isoquinolin-1-one
SMILESCCCCCc1cc2cc(O)cc(Oc3c(O)cc(O)cc3CCCCC)c2c(=O)[nH]1
InChIInChI=1S/C25H31NO5/c1-3-5-7-9-16-12-19(27)14-21(29)24(16)31-22-15-20(28)13-17-11-18(10-8-6-4-2)26-25(30)23(17)22/h11-15,27-29H,3-10H2,1-2H3,(H,26,30)
InChIKeyBLNPTCZUINXKPZ-UHFFFAOYSA-N
MW425.53 g/mol
LogP5.90
Rot. Bonds10

About 8-(2,4-dihydroxy-6-pentylphenoxy)-6-hydroxy-3-pentyl-2H-isoquinolin-1-one

8-(2,4-dihydroxy-6-pentylphenoxy)-6-hydroxy-3-pentyl-2H-isoquinolin-1-one (PubChem CID 163339301) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is 8-(2,4-dihydroxy-6-pentylphenoxy)-6-hydroxy-3-pentyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name8-(2,4-dihydroxy-6-pentylphenoxy)-6-hydroxy-3-pentyl-2H-isoquinolin-1-one
PubChem CID163339301
Molecular FormulaC25H31NO5
Molecular Weight425.53 g/mol
Exact Mass425.22
IUPAC Name8-(2,4-dihydroxy-6-pentylphenoxy)-6-hydroxy-3-pentyl-2H-isoquinolin-1-one
SMILESCCCCCc1cc2cc(O)cc(Oc3c(O)cc(O)cc3CCCCC)c2c(=O)[nH]1
InChIInChI=1S/C25H31NO5/c1-3-5-7-9-16-12-19(27)14-21(29)24(16)31-22-15-20(28)13-17-11-18(10-8-6-4-2)26-25(30)23(17)22/h11-15,27-29H,3-10H2,1-2H3,(H,26,30)
InChIKeyBLNPTCZUINXKPZ-UHFFFAOYSA-N
XLogP5.90
TPSA102.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-pentylisochromen-1-one
CID 38356110
8-(2,4-dihydroxy-6-pentylphenoxy)-3-pentyl-1,2-dihydroquinoline-2,6-diol
CID 139383120
6-hydroxy-8-(4-hydroxy-2-pentylphenoxy)-3-pentyl-1H-quinolin-2-one
CID 129247294
5-pentyl-4-propan-2-yloxybenzene-1,3-diol
CID 118547749
8-[2,4-dihydroxy-6-(2-oxoheptyl)phenoxy]-6-methoxy-3-pentylisochromen-1-one
CID 133188375
(3R)-3-butyl-7-(2,4-dihydroxy-6-pentylphenoxy)-3-hydroxy-5-methoxy-2-benzofuran-1-one
CID 163015250
6-methoxy-3-pentyl-2H-isoquinolin-1-one
CID 67872483
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

Frequently Asked Questions

What is the IUPAC name of 8-(2,4-dihydroxy-6-pentylphenoxy)-6-hydroxy-3-pentyl-2H-isoquinolin-1-one?
The IUPAC name of 8-(2,4-dihydroxy-6-pentylphenoxy)-6-hydroxy-3-pentyl-2H-isoquinolin-1-one (CID 163339301) is 8-(2,4-dihydroxy-6-pentylphenoxy)-6-hydroxy-3-pentyl-2H-isoquinolin-1-one.
What is the SMILES notation for 8-(2,4-dihydroxy-6-pentylphenoxy)-6-hydroxy-3-pentyl-2H-isoquinolin-1-one?
The canonical SMILES for 8-(2,4-dihydroxy-6-pentylphenoxy)-6-hydroxy-3-pentyl-2H-isoquinolin-1-one is CCCCCc1cc2cc(O)cc(Oc3c(O)cc(O)cc3CCCCC)c2c(=O)[nH]1.
What is the InChIKey of 8-(2,4-dihydroxy-6-pentylphenoxy)-6-hydroxy-3-pentyl-2H-isoquinolin-1-one?
The InChIKey is BLNPTCZUINXKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO5/c1-3-5-7-9-16-12-19(27)14-21(29)24(16)31-22-15-20(28)13-17-11-18(10-8-6-4-2)26-25(30)23(17)22/h11-15,27-29H,3-10H2,1-2H3,(H,26,30).
What are the key properties of 8-(2,4-dihydroxy-6-pentylphenoxy)-6-hydroxy-3-pentyl-2H-isoquinolin-1-one?
8-(2,4-dihydroxy-6-pentylphenoxy)-6-hydroxy-3-pentyl-2H-isoquinolin-1-one has a molecular weight of 425.53 g/mol, XLogP of 5.90, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,4-dihydroxy-6-pentylphenoxy)-6-hydroxy-3-pentyl-2H-isoquinolin-1-one is sourced from PubChem (CID 163339301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).