N-[1-[2-(anthracen-9-ylmethylidene)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide

C27H24FN3O2 — CID 3954479

IUPACN-[1-[2-(anthracen-9-ylmethylidene)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
SMILESCC(C)C(NC(=O)c1ccccc1F)C(=O)NN=Cc1c2ccccc2cc2ccccc12
InChIInChI=1S/C27H24FN3O2/c1-17(2)25(30-26(32)22-13-7-8-14-24(22)28)27(33)31-29-16-23-20-11-5-3-9-18(20)15-19-10-4-6-12-21(19)23/h3-17,25H,1-2H3,(H,30,32)(H,31,33)
InChIKeyHPYSTKQZTOPUFA-UHFFFAOYSA-N
MW441.51 g/mol
LogP5.04
Rot. Bonds6

About N-[1-[2-(anthracen-9-ylmethylidene)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide

N-[1-[2-(anthracen-9-ylmethylidene)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide (PubChem CID 3954479) has the molecular formula C27H24FN3O2 and a molecular weight of 441.51 g/mol. Its IUPAC name is N-[1-[2-(anthracen-9-ylmethylidene)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[2-(anthracen-9-ylmethylidene)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
PubChem CID3954479
Molecular FormulaC27H24FN3O2
Molecular Weight441.51 g/mol
Exact Mass441.19
IUPAC NameN-[1-[2-(anthracen-9-ylmethylidene)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
SMILESCC(C)C(NC(=O)c1ccccc1F)C(=O)NN=Cc1c2ccccc2cc2ccccc12
InChIInChI=1S/C27H24FN3O2/c1-17(2)25(30-26(32)22-13-7-8-14-24(22)28)27(33)31-29-16-23-20-11-5-3-9-18(20)15-19-10-4-6-12-21(19)23/h3-17,25H,1-2H3,(H,30,32)(H,31,33)
InChIKeyHPYSTKQZTOPUFA-UHFFFAOYSA-N
XLogP5.04
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.51
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-[1-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3563582
N-[1-[(2E)-2-[(3-bromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 135614865
N-[1-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 135606359
2-chloro-N-[3-methyl-1-[2-(naphthalen-1-ylmethylidene)hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 3411659
N-[1-(2-cinnamylidenehydrazinyl)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 6786963
2,4-dichloro-N-[1-[2-[(2-ethoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3396650
N-[1-[2-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 5160557
ethyl 2-[3-[[[2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4032648
methyl 2-[2-bromo-6-ethoxy-4-[[[2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3455819
4-fluoro-N-[3-methyl-1-[2-(naphthalen-1-ylmethylidene)hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 3537718
N-[1-[2-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 5202521
N-[1-[2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 5039361

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(anthracen-9-ylmethylidene)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The IUPAC name of N-[1-[2-(anthracen-9-ylmethylidene)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide (CID 3954479) is N-[1-[2-(anthracen-9-ylmethylidene)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[1-[2-(anthracen-9-ylmethylidene)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[1-[2-(anthracen-9-ylmethylidene)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide is CC(C)C(NC(=O)c1ccccc1F)C(=O)NN=Cc1c2ccccc2cc2ccccc12.
What is the InChIKey of N-[1-[2-(anthracen-9-ylmethylidene)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The InChIKey is HPYSTKQZTOPUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O2/c1-17(2)25(30-26(32)22-13-7-8-14-24(22)28)27(33)31-29-16-23-20-11-5-3-9-18(20)15-19-10-4-6-12-21(19)23/h3-17,25H,1-2H3,(H,30,32)(H,31,33).
What are the key properties of N-[1-[2-(anthracen-9-ylmethylidene)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
N-[1-[2-(anthracen-9-ylmethylidene)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide has a molecular weight of 441.51 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(anthracen-9-ylmethylidene)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 3954479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).