3,4,5-trimethoxy-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzamide

C17H13F5N2O4 — CID 5031020

IUPAC3,4,5-trimethoxy-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzamide
SMILESCOc1cc(C(=O)NN=Cc2c(F)c(F)c(F)c(F)c2F)cc(OC)c1OC
InChIInChI=1S/C17H13F5N2O4/c1-26-9-4-7(5-10(27-2)16(9)28-3)17(25)24-23-6-8-11(18)13(20)15(22)14(21)12(8)19/h4-6H,1-3H3,(H,24,25)
InChIKeyWFAHWONEQWQWEE-UHFFFAOYSA-N
MW404.29 g/mol
LogP3.17
Rot. Bonds6

About 3,4,5-trimethoxy-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzamide

3,4,5-trimethoxy-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzamide (PubChem CID 5031020) has the molecular formula C17H13F5N2O4 and a molecular weight of 404.29 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzamide
PubChem CID5031020
Molecular FormulaC17H13F5N2O4
Molecular Weight404.29 g/mol
Exact Mass404.08
IUPAC Name3,4,5-trimethoxy-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzamide
SMILESCOc1cc(C(=O)NN=Cc2c(F)c(F)c(F)c(F)c2F)cc(OC)c1OC
InChIInChI=1S/C17H13F5N2O4/c1-26-9-4-7(5-10(27-2)16(9)28-3)17(25)24-23-6-8-11(18)13(20)15(22)14(21)12(8)19/h4-6H,1-3H3,(H,24,25)
InChIKeyWFAHWONEQWQWEE-UHFFFAOYSA-N
XLogP3.17
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.29
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 5335848
N-[(E)-(4-hydroxyphenyl)methylideneamino]-3,4,5-trimethoxybenzamide
CID 135738409
3,4,5-trimethoxy-N-(propylideneamino)benzamide
CID 3317143
N-[(Z)-2-ethylbutylideneamino]-3,4,5-trimethoxybenzamide
CID 9231940
N-[(2,4-dimethoxyphenyl)methylideneamino]-3,4,5-trimethoxybenzamide
CID 2592580
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3,4,5-trimethoxybenzamide
CID 6907854
N-[(Z)-(6-hydroxy-2,4-dimethoxy-3-nitrophenyl)methylideneamino]-3,4,5-trimethoxybenzamide
CID 136908103
N-[(Z)-[2-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3,4,5-trimethoxybenzamide
CID 9231738
N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 6321940
3,4,5-trimethoxy-N-[(E)-naphthalen-2-ylmethylideneamino]benzamide
CID 6910456
N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3,4,5-trimethoxybenzamide
CID 135560845
4-methyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 769086

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzamide (CID 5031020) is 3,4,5-trimethoxy-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzamide is COc1cc(C(=O)NN=Cc2c(F)c(F)c(F)c(F)c2F)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzamide?
The InChIKey is WFAHWONEQWQWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F5N2O4/c1-26-9-4-7(5-10(27-2)16(9)28-3)17(25)24-23-6-8-11(18)13(20)15(22)14(21)12(8)19/h4-6H,1-3H3,(H,24,25).
What are the key properties of 3,4,5-trimethoxy-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzamide?
3,4,5-trimethoxy-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzamide has a molecular weight of 404.29 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzamide is sourced from PubChem (CID 5031020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).