5-chloro-N-[(2Z,4Z,6Z)-2-chloro-7-methyl-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]-2-hydroxy-3-(2-methoxyethoxymethyl)benzamide

C22H26Cl2F3NO4 — CID 171074614

IUPAC5-chloro-N-[(2Z,4Z,6Z)-2-chloro-7-methyl-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]-2-hydroxy-3-(2-methoxyethoxymethyl)benzamide
SMILESCC/C(C)=C(/C=C\C(NC(=O)c1cc(Cl)cc(COCCOC)c1O)=C(/C)Cl)C(F)(F)F
InChIInChI=1S/C22H26Cl2F3NO4/c1-5-13(2)18(22(25,26)27)6-7-19(14(3)23)28-21(30)17-11-16(24)10-15(20(17)29)12-32-9-8-31-4/h6-7,10-11,29H,5,8-9,12H2,1-4H3,(H,28,30)/b7-6-,18-13-,19-14-
InChIKeyLBLYHMOXZVHSAL-YNCLTASNSA-N
MW496.35 g/mol
LogP6.25
Rot. Bonds10

About 5-chloro-N-[(2Z,4Z,6Z)-2-chloro-7-methyl-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]-2-hydroxy-3-(2-methoxyethoxymethyl)benzamide

5-chloro-N-[(2Z,4Z,6Z)-2-chloro-7-methyl-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]-2-hydroxy-3-(2-methoxyethoxymethyl)benzamide (PubChem CID 171074614) has the molecular formula C22H26Cl2F3NO4 and a molecular weight of 496.35 g/mol. Its IUPAC name is 5-chloro-N-[(2Z,4Z,6Z)-2-chloro-7-methyl-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]-2-hydroxy-3-(2-methoxyethoxymethyl)benzamide.

Molecular Properties

Compound Name5-chloro-N-[(2Z,4Z,6Z)-2-chloro-7-methyl-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]-2-hydroxy-3-(2-methoxyethoxymethyl)benzamide
PubChem CID171074614
Molecular FormulaC22H26Cl2F3NO4
Molecular Weight496.35 g/mol
Exact Mass495.12
IUPAC Name5-chloro-N-[(2Z,4Z,6Z)-2-chloro-7-methyl-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]-2-hydroxy-3-(2-methoxyethoxymethyl)benzamide
SMILESCC/C(C)=C(/C=C\C(NC(=O)c1cc(Cl)cc(COCCOC)c1O)=C(/C)Cl)C(F)(F)F
InChIInChI=1S/C22H26Cl2F3NO4/c1-5-13(2)18(22(25,26)27)6-7-19(14(3)23)28-21(30)17-11-16(24)10-15(20(17)29)12-32-9-8-31-4/h6-7,10-11,29H,5,8-9,12H2,1-4H3,(H,28,30)/b7-6-,18-13-,19-14-
InChIKeyLBLYHMOXZVHSAL-YNCLTASNSA-N
XLogP6.25
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.35
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[5-chloro-2-hydroxy-3-(2-methoxyethoxymethyl)phenyl]ethanone
CID 171074474
N-[2-bromo-4-(trifluoromethyl)phenyl]-5-chloro-2-hydroxy-3-(2-methoxyethoxymethyl)benzamide
CID 176911559
5-chloro-N-[6-(difluoromethyl)-1,3-benzothiazol-2-yl]-2-hydroxy-3-(2-methoxyethoxymethyl)benzamide
CID 171074595
N-[N-[2-(aminomethyl)-6-methyl-4-(trifluoromethyl)phenyl]-C-methylcarbonimidoyl]-3-[[bis(2-methoxyethyl)amino]methyl]-5-chloro-2-hydroxybenzamide;ethane
CID 171074395
4-[2-[3,5-bis(2-ethoxyethoxymethyl)-4-hydroxyphenyl]propan-2-yl]-2-(2-ethoxyethoxymethyl)-6-(2-methoxyethoxymethyl)phenol
CID 176631810
5-chloro-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-hydroxy-N-[4-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
CID 171074273
3-[[bis(2-methoxyethyl)amino]methyl]-5-chloro-2-hydroxy-N-[4-methyl-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
CID 171074399
5-chloro-2-hydroxy-3-(3-methoxypropyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
CID 171074266
(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-(2-methoxyethoxy)propan-1-imine
CID 88957466
1-[5-chloro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethanone
CID 104563243
methyl 2-(3,5-dichloro-2-fluorophenyl)acetate
CID 121228358
methyl 4-chloro-2-fluoro-6-(methoxymethyl)benzoate
CID 170699894

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2Z,4Z,6Z)-2-chloro-7-methyl-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]-2-hydroxy-3-(2-methoxyethoxymethyl)benzamide?
The IUPAC name of 5-chloro-N-[(2Z,4Z,6Z)-2-chloro-7-methyl-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]-2-hydroxy-3-(2-methoxyethoxymethyl)benzamide (CID 171074614) is 5-chloro-N-[(2Z,4Z,6Z)-2-chloro-7-methyl-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]-2-hydroxy-3-(2-methoxyethoxymethyl)benzamide.
What is the SMILES notation for 5-chloro-N-[(2Z,4Z,6Z)-2-chloro-7-methyl-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]-2-hydroxy-3-(2-methoxyethoxymethyl)benzamide?
The canonical SMILES for 5-chloro-N-[(2Z,4Z,6Z)-2-chloro-7-methyl-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]-2-hydroxy-3-(2-methoxyethoxymethyl)benzamide is CC/C(C)=C(/C=C\C(NC(=O)c1cc(Cl)cc(COCCOC)c1O)=C(/C)Cl)C(F)(F)F.
What is the InChIKey of 5-chloro-N-[(2Z,4Z,6Z)-2-chloro-7-methyl-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]-2-hydroxy-3-(2-methoxyethoxymethyl)benzamide?
The InChIKey is LBLYHMOXZVHSAL-YNCLTASNSA-N. The full InChI is InChI=1S/C22H26Cl2F3NO4/c1-5-13(2)18(22(25,26)27)6-7-19(14(3)23)28-21(30)17-11-16(24)10-15(20(17)29)12-32-9-8-31-4/h6-7,10-11,29H,5,8-9,12H2,1-4H3,(H,28,30)/b7-6-,18-13-,19-14-.
What are the key properties of 5-chloro-N-[(2Z,4Z,6Z)-2-chloro-7-methyl-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]-2-hydroxy-3-(2-methoxyethoxymethyl)benzamide?
5-chloro-N-[(2Z,4Z,6Z)-2-chloro-7-methyl-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]-2-hydroxy-3-(2-methoxyethoxymethyl)benzamide has a molecular weight of 496.35 g/mol, XLogP of 6.25, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2Z,4Z,6Z)-2-chloro-7-methyl-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]-2-hydroxy-3-(2-methoxyethoxymethyl)benzamide is sourced from PubChem (CID 171074614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).