N-[4-[[2,6-difluoro-4-[(2E,4E,6E)-2-methoxy-6-methylnona-2,4,6-trien-4-yl]phenyl]methoxy]phenoxy]-N-fluorohydroxylamine

C24H26F3NO4 — CID 177004759

IUPACN-[4-[[2,6-difluoro-4-[(2E,4E,6E)-2-methoxy-6-methylnona-2,4,6-trien-4-yl]phenyl]methoxy]phenoxy]-N-fluorohydroxylamine
SMILESCC/C=C(C)/C=C(\C=C(/C)OC)c1cc(F)c(COc2ccc(ON(O)F)cc2)c(F)c1
InChIInChI=1S/C24H26F3NO4/c1-5-6-16(2)11-18(12-17(3)30-4)19-13-23(25)22(24(26)14-19)15-31-20-7-9-21(10-8-20)32-28(27)29/h6-14,29H,5,15H2,1-4H3/b16-6+,17-12+,18-11+
InChIKeyHAYJVPNAMCRGTB-NTLVLBLPSA-N
MW449.47 g/mol
LogP6.70
Rot. Bonds10

About N-[4-[[2,6-difluoro-4-[(2E,4E,6E)-2-methoxy-6-methylnona-2,4,6-trien-4-yl]phenyl]methoxy]phenoxy]-N-fluorohydroxylamine

N-[4-[[2,6-difluoro-4-[(2E,4E,6E)-2-methoxy-6-methylnona-2,4,6-trien-4-yl]phenyl]methoxy]phenoxy]-N-fluorohydroxylamine (PubChem CID 177004759) has the molecular formula C24H26F3NO4 and a molecular weight of 449.47 g/mol. Its IUPAC name is N-[4-[[2,6-difluoro-4-[(2E,4E,6E)-2-methoxy-6-methylnona-2,4,6-trien-4-yl]phenyl]methoxy]phenoxy]-N-fluorohydroxylamine.

Molecular Properties

Compound NameN-[4-[[2,6-difluoro-4-[(2E,4E,6E)-2-methoxy-6-methylnona-2,4,6-trien-4-yl]phenyl]methoxy]phenoxy]-N-fluorohydroxylamine
PubChem CID177004759
Molecular FormulaC24H26F3NO4
Molecular Weight449.47 g/mol
Exact Mass449.18
IUPAC NameN-[4-[[2,6-difluoro-4-[(2E,4E,6E)-2-methoxy-6-methylnona-2,4,6-trien-4-yl]phenyl]methoxy]phenoxy]-N-fluorohydroxylamine
SMILESCC/C=C(C)/C=C(\C=C(/C)OC)c1cc(F)c(COc2ccc(ON(O)F)cc2)c(F)c1
InChIInChI=1S/C24H26F3NO4/c1-5-6-16(2)11-18(12-17(3)30-4)19-13-23(25)22(24(26)14-19)15-31-20-7-9-21(10-8-20)32-28(27)29/h6-14,29H,5,15H2,1-4H3/b16-6+,17-12+,18-11+
InChIKeyHAYJVPNAMCRGTB-NTLVLBLPSA-N
XLogP6.70
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.47
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[4-[[2,6-difluoro-4-[(2E,4E,6E)-2-methoxy-6-methylnona-2,4,6-trien-4-yl]phenyl]methoxy]phenoxy]-N-fluorohydroxylamine with MolForge

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Related Compounds

N-[4-[[4-[(ethenylamino)methyl]-2,6-difluorophenyl]methoxy]phenoxy]-N-fluorohydroxylamine
CID 177004788
3,5-difluoro-4-[[4-(fluoroamino)oxyphenoxy]methyl]-N-methylbenzamide
CID 177004802
4-[[4-[fluoro(hydroxy)amino]oxyphenoxy]methyl]-N,N-dimethylbenzamide
CID 177004804
N-[(E)-butan-2-ylideneamino]-N-[(Z)-but-1-enyl]-3,5-difluoro-4-[(4-methylphenoxy)methyl]aniline
CID 177004874
5-[(3-amino-2,6-difluorophenyl)methoxy]-3-[(E)-1-phenylbut-1-enyl]pyridin-2-amine
CID 164593563
1,2,3,4,5-pentafluoro-6-[[4-[4-[(2,3,4,5,6-pentafluorophenyl)methoxy]phenoxy]phenoxy]methyl]benzene
CID 141088240
5-chloro-N'-(4-ethoxybenzoyl)-2-fluorobenzohydrazide
CID 9086466
(2E,4Z)-4-acetyl-N,N-diethyl-2-[5-[(3-fluoro-4-hydroxyphenyl)methoxy]-2-methylphenyl]hepta-2,4-dienamide;ethane
CID 155731654
4-[4-[(2,6-difluorophenyl)methoxy]phenyl]butan-2-one
CID 103990814
(NZ)-N-[1-[4-[(2,6-difluorophenyl)methoxy]phenyl]propan-2-ylidene]hydroxylamine
CID 114930385
4-[(Z)-1-(4-methoxy-2-methylphenyl)but-1-enyl]phenol
CID 164922919
2-ethyl-1,3-difluoro-5-prop-1-en-2-ylbenzene
CID 170266078

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2,6-difluoro-4-[(2E,4E,6E)-2-methoxy-6-methylnona-2,4,6-trien-4-yl]phenyl]methoxy]phenoxy]-N-fluorohydroxylamine?
The IUPAC name of N-[4-[[2,6-difluoro-4-[(2E,4E,6E)-2-methoxy-6-methylnona-2,4,6-trien-4-yl]phenyl]methoxy]phenoxy]-N-fluorohydroxylamine (CID 177004759) is N-[4-[[2,6-difluoro-4-[(2E,4E,6E)-2-methoxy-6-methylnona-2,4,6-trien-4-yl]phenyl]methoxy]phenoxy]-N-fluorohydroxylamine.
What is the SMILES notation for N-[4-[[2,6-difluoro-4-[(2E,4E,6E)-2-methoxy-6-methylnona-2,4,6-trien-4-yl]phenyl]methoxy]phenoxy]-N-fluorohydroxylamine?
The canonical SMILES for N-[4-[[2,6-difluoro-4-[(2E,4E,6E)-2-methoxy-6-methylnona-2,4,6-trien-4-yl]phenyl]methoxy]phenoxy]-N-fluorohydroxylamine is CC/C=C(C)/C=C(\C=C(/C)OC)c1cc(F)c(COc2ccc(ON(O)F)cc2)c(F)c1.
What is the InChIKey of N-[4-[[2,6-difluoro-4-[(2E,4E,6E)-2-methoxy-6-methylnona-2,4,6-trien-4-yl]phenyl]methoxy]phenoxy]-N-fluorohydroxylamine?
The InChIKey is HAYJVPNAMCRGTB-NTLVLBLPSA-N. The full InChI is InChI=1S/C24H26F3NO4/c1-5-6-16(2)11-18(12-17(3)30-4)19-13-23(25)22(24(26)14-19)15-31-20-7-9-21(10-8-20)32-28(27)29/h6-14,29H,5,15H2,1-4H3/b16-6+,17-12+,18-11+.
What are the key properties of N-[4-[[2,6-difluoro-4-[(2E,4E,6E)-2-methoxy-6-methylnona-2,4,6-trien-4-yl]phenyl]methoxy]phenoxy]-N-fluorohydroxylamine?
N-[4-[[2,6-difluoro-4-[(2E,4E,6E)-2-methoxy-6-methylnona-2,4,6-trien-4-yl]phenyl]methoxy]phenoxy]-N-fluorohydroxylamine has a molecular weight of 449.47 g/mol, XLogP of 6.70, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2,6-difluoro-4-[(2E,4E,6E)-2-methoxy-6-methylnona-2,4,6-trien-4-yl]phenyl]methoxy]phenoxy]-N-fluorohydroxylamine is sourced from PubChem (CID 177004759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).