N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]-2-fluorobenzamide

C18H15FN2O3 — CID 726709

IUPACN-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]-2-fluorobenzamide
SMILESCC(C=Cc1ccc2c(c1)OCO2)=NNC(=O)c1ccccc1F
InChIInChI=1S/C18H15FN2O3/c1-12(20-21-18(22)14-4-2-3-5-15(14)19)6-7-13-8-9-16-17(10-13)24-11-23-16/h2-10H,11H2,1H3,(H,21,22)
InChIKeyLSGCSFKEPLDROJ-UHFFFAOYSA-N
MW326.33 g/mol
LogP3.37
Rot. Bonds4

About N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]-2-fluorobenzamide

N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]-2-fluorobenzamide (PubChem CID 726709) has the molecular formula C18H15FN2O3 and a molecular weight of 326.33 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]-2-fluorobenzamide
PubChem CID726709
Molecular FormulaC18H15FN2O3
Molecular Weight326.33 g/mol
Exact Mass326.11
IUPAC NameN-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]-2-fluorobenzamide
SMILESCC(C=Cc1ccc2c(c1)OCO2)=NNC(=O)c1ccccc1F
InChIInChI=1S/C18H15FN2O3/c1-12(20-21-18(22)14-4-2-3-5-15(14)19)6-7-13-8-9-16-17(10-13)24-11-23-16/h2-10H,11H2,1H3,(H,21,22)
InChIKeyLSGCSFKEPLDROJ-UHFFFAOYSA-N
XLogP3.37
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-pyrrol-1-ylbenzamide
CID 129441391
N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]pyridine-3-carboxamide
CID 726780
N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]-6-methylpyridine-3-carboxamide
CID 949999
N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-3-nitrobenzamide
CID 1351487
ethyl N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]carbamate
CID 3600323
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-fluorophenyl)prop-2-enamide
CID 875310
N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-5-tert-butyl-1H-pyrazole-3-carboxamide
CID 1275805
N-[4-(furan-2-yl)but-3-en-2-ylideneamino]-1,3-benzodioxole-5-carboxamide
CID 825541
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-hydroxybenzamide
CID 5357673
N-[(E)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-(4-propan-2-ylphenoxy)acetamide
CID 7393274
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-bromobenzamide
CID 3358206

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]-2-fluorobenzamide?
The IUPAC name of N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]-2-fluorobenzamide (CID 726709) is N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]-2-fluorobenzamide.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]-2-fluorobenzamide?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]-2-fluorobenzamide is CC(C=Cc1ccc2c(c1)OCO2)=NNC(=O)c1ccccc1F.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]-2-fluorobenzamide?
The InChIKey is LSGCSFKEPLDROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O3/c1-12(20-21-18(22)14-4-2-3-5-15(14)19)6-7-13-8-9-16-17(10-13)24-11-23-16/h2-10H,11H2,1H3,(H,21,22).
What are the key properties of N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]-2-fluorobenzamide?
N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]-2-fluorobenzamide has a molecular weight of 326.33 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]-2-fluorobenzamide is sourced from PubChem (CID 726709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).