N-[(Z)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]-4-fluorobenzamide

C17H13FN2O3 — CID 5342602

IUPACN-[(Z)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]-4-fluorobenzamide
SMILESO=C(N/N=C\C=C\c1ccc2c(c1)OCO2)c1ccc(F)cc1
InChIInChI=1S/C17H13FN2O3/c18-14-6-4-13(5-7-14)17(21)20-19-9-1-2-12-3-8-15-16(10-12)23-11-22-15/h1-10H,11H2,(H,20,21)/b2-1+,19-9-
InChIKeyMDXHYSURFRNFHX-LCUBDLGASA-N
MW312.30 g/mol
LogP2.98
Rot. Bonds4

About N-[(Z)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]-4-fluorobenzamide

N-[(Z)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]-4-fluorobenzamide (PubChem CID 5342602) has the molecular formula C17H13FN2O3 and a molecular weight of 312.30 g/mol. Its IUPAC name is N-[(Z)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(Z)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]-4-fluorobenzamide
PubChem CID5342602
Molecular FormulaC17H13FN2O3
Molecular Weight312.30 g/mol
Exact Mass312.09
IUPAC NameN-[(Z)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]-4-fluorobenzamide
SMILESO=C(N/N=C\C=C\c1ccc2c(c1)OCO2)c1ccc(F)cc1
InChIInChI=1S/C17H13FN2O3/c18-14-6-4-13(5-7-14)17(21)20-19-9-1-2-12-3-8-15-16(10-12)23-11-22-15/h1-10H,11H2,(H,20,21)/b2-1+,19-9-
InChIKeyMDXHYSURFRNFHX-LCUBDLGASA-N
XLogP2.98
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 52.98
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'-benzylidene-1,3-benzodioxole-5-carbohydrazide
CID 6872189
N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5503194
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 135576617
3,4-Dimethoxy-N'-(2-methyl-3-phenyl-2-propenylidene)benzohydrazide
CID 5411894
Benzoic (4-hydroxy-3-methoxybenzylidene)hydrazide
CID 135437609
N'-(4-(benzyloxy)-3-methoxybenzylidene)benzo[d][1,3]dioxole-5-carbohydrazide
CID 9618971
N'-(2,4-difluorobenzoyl)-1,3-benzodioxole-5-carbohydrazide
CID 2526877
N-[(Z)-[(E)-3-(4-bromophenyl)prop-2-enylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 5799507
N-[(E)-(2-pentylcyclopent-2-en-1-ylidene)amino]-1,3-benzodioxole-5-carboxamide
CID 6146228
N'-[(1E)-(4-chlorophenyl)methylene]-1,3-benzodioxole-5-carbohydrazide
CID 6870346
N'-(1,3-benzodioxol-5-ylmethylene)-3-(4-methoxyphenyl)propanohydrazide
CID 6876987
Benzo[1,3]dioxole-5-carboxylic acid (2-methoxy-benzylidene)-hydrazide
CID 6894117

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]-4-fluorobenzamide?
The IUPAC name of N-[(Z)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]-4-fluorobenzamide (CID 5342602) is N-[(Z)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]-4-fluorobenzamide.
What is the SMILES notation for N-[(Z)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]-4-fluorobenzamide?
The canonical SMILES for N-[(Z)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]-4-fluorobenzamide is O=C(N/N=C\C=C\c1ccc2c(c1)OCO2)c1ccc(F)cc1.
What is the InChIKey of N-[(Z)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]-4-fluorobenzamide?
The InChIKey is MDXHYSURFRNFHX-LCUBDLGASA-N. The full InChI is InChI=1S/C17H13FN2O3/c18-14-6-4-13(5-7-14)17(21)20-19-9-1-2-12-3-8-15-16(10-12)23-11-22-15/h1-10H,11H2,(H,20,21)/b2-1+,19-9-.
What are the key properties of N-[(Z)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]-4-fluorobenzamide?
N-[(Z)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]-4-fluorobenzamide has a molecular weight of 312.30 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]-4-fluorobenzamide is sourced from PubChem (CID 5342602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).