N'-(5,5,6,6,7,7,7-heptafluoro-4-oxohept-2-en-2-yl)-3-methoxybenzohydrazide

C15H13F7N2O3 — CID 3101252

IUPACN'-(5,5,6,6,7,7,7-heptafluoro-4-oxohept-2-en-2-yl)-3-methoxybenzohydrazide
SMILESCOc1cccc(C(=O)NNC(C)=CC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C15H13F7N2O3/c1-8(6-11(25)13(16,17)14(18,19)15(20,21)22)23-24-12(26)9-4-3-5-10(7-9)27-2/h3-7,23H,1-2H3,(H,24,26)
InChIKeyKNTVPOWEBPJFKR-UHFFFAOYSA-N
MW402.27 g/mol
LogP3.24
Rot. Bonds7

About N'-(5,5,6,6,7,7,7-heptafluoro-4-oxohept-2-en-2-yl)-3-methoxybenzohydrazide

N'-(5,5,6,6,7,7,7-heptafluoro-4-oxohept-2-en-2-yl)-3-methoxybenzohydrazide (PubChem CID 3101252) has the molecular formula C15H13F7N2O3 and a molecular weight of 402.27 g/mol. Its IUPAC name is N'-(5,5,6,6,7,7,7-heptafluoro-4-oxohept-2-en-2-yl)-3-methoxybenzohydrazide.

Molecular Properties

Compound NameN'-(5,5,6,6,7,7,7-heptafluoro-4-oxohept-2-en-2-yl)-3-methoxybenzohydrazide
PubChem CID3101252
Molecular FormulaC15H13F7N2O3
Molecular Weight402.27 g/mol
Exact Mass402.08
IUPAC NameN'-(5,5,6,6,7,7,7-heptafluoro-4-oxohept-2-en-2-yl)-3-methoxybenzohydrazide
SMILESCOc1cccc(C(=O)NNC(C)=CC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C15H13F7N2O3/c1-8(6-11(25)13(16,17)14(18,19)15(20,21)22)23-24-12(26)9-4-3-5-10(7-9)27-2/h3-7,23H,1-2H3,(H,24,26)
InChIKeyKNTVPOWEBPJFKR-UHFFFAOYSA-N
XLogP3.24
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.27
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

N'-[(E)-5,5,6,6,7,7,7-heptafluoro-4-oxohept-2-en-2-yl]pyridine-3-carbohydrazide
CID 5369919
4-chloro-N'-[(E)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-4-oxodec-2-en-2-yl]benzohydrazide
CID 5372540
2-hydroxy-N'-[(E)-4-(3-methoxyphenyl)-4-oxobut-2-en-2-yl]benzohydrazide
CID 51056581
N'-(4-aminobenzoyl)-3-methoxybenzohydrazide
CID 684303
3-methoxy-N-[3-[[[3-(trifluoromethyl)benzoyl]amino]carbamoyl]phenyl]benzamide
CID 126228131
3-methoxy-N'-pentanoylbenzohydrazide
CID 3117671
N'-(2-cyanoacetyl)-3-methoxybenzohydrazide
CID 3117668
1-chloro-1,1-difluoro-4-hydroxy-4-(3-methoxyphenyl)but-3-en-2-one
CID 74687568
[3-(2,2,3,3,4,4,4-heptafluorobutanoyl)phenyl] acetate
CID 146010600
3-methoxy-N'-[3-(trifluoromethyl)-2-pyridinyl]benzohydrazide
CID 2727185
N'-[2-(4-fluorophenoxy)acetyl]-3-methoxybenzohydrazide
CID 8880066
N'-[(E)-5,5,6,6,6-pentafluoro-4-oxohex-2-en-2-yl]furan-2-carbohydrazide
CID 6386891

Frequently Asked Questions

What is the IUPAC name of N'-(5,5,6,6,7,7,7-heptafluoro-4-oxohept-2-en-2-yl)-3-methoxybenzohydrazide?
The IUPAC name of N'-(5,5,6,6,7,7,7-heptafluoro-4-oxohept-2-en-2-yl)-3-methoxybenzohydrazide (CID 3101252) is N'-(5,5,6,6,7,7,7-heptafluoro-4-oxohept-2-en-2-yl)-3-methoxybenzohydrazide.
What is the SMILES notation for N'-(5,5,6,6,7,7,7-heptafluoro-4-oxohept-2-en-2-yl)-3-methoxybenzohydrazide?
The canonical SMILES for N'-(5,5,6,6,7,7,7-heptafluoro-4-oxohept-2-en-2-yl)-3-methoxybenzohydrazide is COc1cccc(C(=O)NNC(C)=CC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of N'-(5,5,6,6,7,7,7-heptafluoro-4-oxohept-2-en-2-yl)-3-methoxybenzohydrazide?
The InChIKey is KNTVPOWEBPJFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F7N2O3/c1-8(6-11(25)13(16,17)14(18,19)15(20,21)22)23-24-12(26)9-4-3-5-10(7-9)27-2/h3-7,23H,1-2H3,(H,24,26).
What are the key properties of N'-(5,5,6,6,7,7,7-heptafluoro-4-oxohept-2-en-2-yl)-3-methoxybenzohydrazide?
N'-(5,5,6,6,7,7,7-heptafluoro-4-oxohept-2-en-2-yl)-3-methoxybenzohydrazide has a molecular weight of 402.27 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5,5,6,6,7,7,7-heptafluoro-4-oxohept-2-en-2-yl)-3-methoxybenzohydrazide is sourced from PubChem (CID 3101252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).