[3-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

C24H19FN2O4 — CID 6877457

IUPAC[3-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)Oc2cccc(/C=N/NC(=O)c3cccc(F)c3)c2)cc1
InChIInChI=1S/C24H19FN2O4/c1-30-21-11-8-17(9-12-21)10-13-23(28)31-22-7-2-4-18(14-22)16-26-27-24(29)19-5-3-6-20(25)15-19/h2-16H,1H3,(H,27,29)/b13-10+,26-16+
InChIKeyOROGYBQYNWKTOZ-ZJPLNPDKSA-N
MW418.42 g/mol
LogP4.22
Rot. Bonds7

About [3-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

[3-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 6877457) has the molecular formula C24H19FN2O4 and a molecular weight of 418.42 g/mol. Its IUPAC name is [3-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[3-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID6877457
Molecular FormulaC24H19FN2O4
Molecular Weight418.42 g/mol
Exact Mass418.13
IUPAC Name[3-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)Oc2cccc(/C=N/NC(=O)c3cccc(F)c3)c2)cc1
InChIInChI=1S/C24H19FN2O4/c1-30-21-11-8-17(9-12-21)10-13-23(28)31-22-7-2-4-18(14-22)16-26-27-24(29)19-5-3-6-20(25)15-19/h2-16H,1H3,(H,27,29)/b13-10+,26-16+
InChIKeyOROGYBQYNWKTOZ-ZJPLNPDKSA-N
XLogP4.22
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate
CID 4566791
[4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate
CID 3965580
3-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methylideneamino]prop-2-enamide
CID 1280138
3-fluoro-N-[(Z)-(3-methylphenyl)methylideneamino]benzamide
CID 5412010
[3-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate
CID 1138536
[2-methoxy-4-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126231172
N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-3-fluorobenzamide
CID 5391556
[3-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 1001770
[3-[[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3728498
4-methoxy-N-[(3-methylphenyl)methylideneamino]benzamide
CID 913508
4-[(4-fluorobenzoyl)amino]-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide
CID 86809552
N-(benzylideneamino)-3-methoxybenzamide
CID 3517169

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [3-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 6877457) is [3-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [3-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [3-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)Oc2cccc(/C=N/NC(=O)c3cccc(F)c3)c2)cc1.
What is the InChIKey of [3-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is OROGYBQYNWKTOZ-ZJPLNPDKSA-N. The full InChI is InChI=1S/C24H19FN2O4/c1-30-21-11-8-17(9-12-21)10-13-23(28)31-22-7-2-4-18(14-22)16-26-27-24(29)19-5-3-6-20(25)15-19/h2-16H,1H3,(H,27,29)/b13-10+,26-16+.
What are the key properties of [3-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
[3-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 418.42 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 6877457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).