3-[(Z)-6-(2-benzyl-5-chlorophenoxy)hex-3-enyl]-5-hydroxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione

C26H26ClN3O4 — CID 167028123

IUPAC3-[(Z)-6-(2-benzyl-5-chlorophenoxy)hex-3-enyl]-5-hydroxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESO=C1c2c(O)c(=O)ccn2NCN1CC/C=C\CCOc1cc(Cl)ccc1Cc1ccccc1
InChIInChI=1S/C26H26ClN3O4/c27-21-11-10-20(16-19-8-4-3-5-9-19)23(17-21)34-15-7-2-1-6-13-29-18-28-30-14-12-22(31)25(32)24(30)26(29)33/h1-5,8-12,14,17,28,32H,6-7,13,15-16,18H2/b2-1-
InChIKeyQFXTVYAQHGNSRD-UPHRSURJSA-N
MW479.96 g/mol
LogP4.17
Rot. Bonds9

About 3-[(Z)-6-(2-benzyl-5-chlorophenoxy)hex-3-enyl]-5-hydroxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione

3-[(Z)-6-(2-benzyl-5-chlorophenoxy)hex-3-enyl]-5-hydroxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 167028123) has the molecular formula C26H26ClN3O4 and a molecular weight of 479.96 g/mol. Its IUPAC name is 3-[(Z)-6-(2-benzyl-5-chlorophenoxy)hex-3-enyl]-5-hydroxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

Compound Name3-[(Z)-6-(2-benzyl-5-chlorophenoxy)hex-3-enyl]-5-hydroxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
PubChem CID167028123
Molecular FormulaC26H26ClN3O4
Molecular Weight479.96 g/mol
Exact Mass479.16
IUPAC Name3-[(Z)-6-(2-benzyl-5-chlorophenoxy)hex-3-enyl]-5-hydroxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESO=C1c2c(O)c(=O)ccn2NCN1CC/C=C\CCOc1cc(Cl)ccc1Cc1ccccc1
InChIInChI=1S/C26H26ClN3O4/c27-21-11-10-20(16-19-8-4-3-5-9-19)23(17-21)34-15-7-2-1-6-13-29-18-28-30-14-12-22(31)25(32)24(30)26(29)33/h1-5,8-12,14,17,28,32H,6-7,13,15-16,18H2/b2-1-
InChIKeyQFXTVYAQHGNSRD-UPHRSURJSA-N
XLogP4.17
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.96
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(Z)-6-(2-benzyl-5-chlorophenoxy)hex-3-enyl]-5-hydroxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione with MolForge

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Launch Full Analysis

Related Compounds

3-[(Z)-5-[5-fluoro-3-[(3-fluorophenyl)methyl]-2-pyridinyl]pent-2-enyl]-5-hydroxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 167283054
3-ethyl-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 146443928
3-[(4-fluorophenyl)methyl]-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 153181713
1-benzyl-3-[(E,3S)-6-(3-chlorophenoxy)hex-4-en-3-yl]-5-hydroxy-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 167283056
1-[2-[4-chloro-2-(ethylaminomethyl)phenoxy]ethyl]pyridin-2-one
CID 82898441
2-[4-chloro-2-(2-phenylmethoxyethoxy)phenyl]acetic acid
CID 126714734
1-[2-(5-chloro-2-nitrophenoxy)ethyl]pyridin-2-one
CID 78917327
2-benzyl-5-chlorobenzaldehyde
CID 121230690
4-chloro-2-(2-phenylethoxy)benzoic acid
CID 61379685
5-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]furan-2-carboxylic acid
CID 15604735
2-[5-chloro-2-(3-phenylpropoxy)phenyl]acetic acid
CID 10638258
1-amino-4-oxo-3-phenylmethoxy-N-propan-2-ylpyridine-2-carboxamide;1-[bis(3-chlorophenyl)methyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5-phenylmethoxy-3-propan-2-yl-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 159648538

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-6-(2-benzyl-5-chlorophenoxy)hex-3-enyl]-5-hydroxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione?
The IUPAC name of 3-[(Z)-6-(2-benzyl-5-chlorophenoxy)hex-3-enyl]-5-hydroxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 167028123) is 3-[(Z)-6-(2-benzyl-5-chlorophenoxy)hex-3-enyl]-5-hydroxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione.
What is the SMILES notation for 3-[(Z)-6-(2-benzyl-5-chlorophenoxy)hex-3-enyl]-5-hydroxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione?
The canonical SMILES for 3-[(Z)-6-(2-benzyl-5-chlorophenoxy)hex-3-enyl]-5-hydroxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione is O=C1c2c(O)c(=O)ccn2NCN1CC/C=C\CCOc1cc(Cl)ccc1Cc1ccccc1.
What is the InChIKey of 3-[(Z)-6-(2-benzyl-5-chlorophenoxy)hex-3-enyl]-5-hydroxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione?
The InChIKey is QFXTVYAQHGNSRD-UPHRSURJSA-N. The full InChI is InChI=1S/C26H26ClN3O4/c27-21-11-10-20(16-19-8-4-3-5-9-19)23(17-21)34-15-7-2-1-6-13-29-18-28-30-14-12-22(31)25(32)24(30)26(29)33/h1-5,8-12,14,17,28,32H,6-7,13,15-16,18H2/b2-1-.
What are the key properties of 3-[(Z)-6-(2-benzyl-5-chlorophenoxy)hex-3-enyl]-5-hydroxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione?
3-[(Z)-6-(2-benzyl-5-chlorophenoxy)hex-3-enyl]-5-hydroxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 479.96 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-6-(2-benzyl-5-chlorophenoxy)hex-3-enyl]-5-hydroxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 167028123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).