2-[3,5-dichloro-4-[3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione

C25H20Cl2N4O4 — CID 22339746

IUPAC2-[3,5-dichloro-4-[3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione
SMILESO=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(CN4CCCc5ccccc54)c3)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C25H20Cl2N4O4/c26-19-11-17(31-25(34)29-23(33)13-28-31)12-20(27)24(19)35-18-7-8-22(32)16(10-18)14-30-9-3-5-15-4-1-2-6-21(15)30/h1-2,4,6-8,10-13,32H,3,5,9,14H2,(H,29,33,34)
InChIKeyZWYWEOZHSFYAMJ-UHFFFAOYSA-N
MW511.37 g/mol
LogP4.68
Rot. Bonds5

About 2-[3,5-dichloro-4-[3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione

2-[3,5-dichloro-4-[3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione (PubChem CID 22339746) has the molecular formula C25H20Cl2N4O4 and a molecular weight of 511.37 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione
PubChem CID22339746
Molecular FormulaC25H20Cl2N4O4
Molecular Weight511.37 g/mol
Exact Mass510.09
IUPAC Name2-[3,5-dichloro-4-[3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione
SMILESO=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(CN4CCCc5ccccc54)c3)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C25H20Cl2N4O4/c26-19-11-17(31-25(34)29-23(33)13-28-31)12-20(27)24(19)35-18-7-8-22(32)16(10-18)14-30-9-3-5-15-4-1-2-6-21(15)30/h1-2,4,6-8,10-13,32H,3,5,9,14H2,(H,29,33,34)
InChIKeyZWYWEOZHSFYAMJ-UHFFFAOYSA-N
XLogP4.68
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.37
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[3,5-dichloro-4-[4-hydroxy-3-(piperidin-1-ylmethyl)phenoxy]phenyl]-1,2,4-triazine-3,5-dione
CID 22339741
5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-hydroxy-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzenesulfonamide
CID 22339422
5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-hydroxy-N-(2-phenylethyl)benzamide
CID 22339634
2-[3,5-dichloro-4-[4-hydroxy-3-(4-phenylpiperidine-1-carbonyl)phenoxy]phenyl]-1,2,4-triazine-3,5-dione
CID 22339763
2-[3,5-dichloro-4-[4-hydroxy-3-(8-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]phenyl]-1,2,4-triazine-3,5-dione
CID 22339402
2-[3,5-dichloro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione
CID 162758002
2-[3,5-dichloro-4-[4-hydroxy-3-(3-phenylpiperidin-1-yl)sulfonylphenoxy]phenyl]-1,2,4-triazine-3,5-dione
CID 22339394
2-[3,5-dichloro-4-[3-(3-cyclohexylpiperidine-1-carbonyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione
CID 22339381
2-[3,5-dichloro-4-(3-hexylsulfonyl-4-hydroxyphenoxy)phenyl]-1,2,4-triazine-3,5-dione
CID 22339391
2-[3,5-dichloro-4-[3-(2,2-dimethylmorpholine-4-carbonyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione
CID 22339594
2-[4-(3-amino-4-methoxyphenoxy)-3,5-dichlorophenyl]-1,2,4-triazine-3,5-dione
CID 22339553
5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-hydroxy-N-methylbenzamide
CID 22339685

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[3,5-dichloro-4-[3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione (CID 22339746) is 2-[3,5-dichloro-4-[3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[3,5-dichloro-4-[3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[3,5-dichloro-4-[3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione is O=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(CN4CCCc5ccccc54)c3)c(Cl)c2)c(=O)[nH]1.
What is the InChIKey of 2-[3,5-dichloro-4-[3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione?
The InChIKey is ZWYWEOZHSFYAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N4O4/c26-19-11-17(31-25(34)29-23(33)13-28-31)12-20(27)24(19)35-18-7-8-22(32)16(10-18)14-30-9-3-5-15-4-1-2-6-21(15)30/h1-2,4,6-8,10-13,32H,3,5,9,14H2,(H,29,33,34).
What are the key properties of 2-[3,5-dichloro-4-[3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione?
2-[3,5-dichloro-4-[3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 511.37 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 22339746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).