[2,4-dibromo-6-[[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate

C23H16Br2ClFN2O4 — CID 3135428

IUPAC[2,4-dibromo-6-[[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
SMILESCc1cc(OCC(=O)NN=Cc2cc(Br)cc(Br)c2OC(=O)c2cccc(F)c2)ccc1Cl
InChIInChI=1S/C23H16Br2ClFN2O4/c1-13-7-18(5-6-20(13)26)32-12-21(30)29-28-11-15-8-16(24)10-19(25)22(15)33-23(31)14-3-2-4-17(27)9-14/h2-11H,12H2,1H3,(H,29,30)
InChIKeyMWWONGWBCKCRDH-UHFFFAOYSA-N
MW598.65 g/mol
LogP6.06
Rot. Bonds7

About [2,4-dibromo-6-[[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate

[2,4-dibromo-6-[[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate (PubChem CID 3135428) has the molecular formula C23H16Br2ClFN2O4 and a molecular weight of 598.65 g/mol. Its IUPAC name is [2,4-dibromo-6-[[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate.

Molecular Properties

Compound Name[2,4-dibromo-6-[[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
PubChem CID3135428
Molecular FormulaC23H16Br2ClFN2O4
Molecular Weight598.65 g/mol
Exact Mass595.91
IUPAC Name[2,4-dibromo-6-[[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
SMILESCc1cc(OCC(=O)NN=Cc2cc(Br)cc(Br)c2OC(=O)c2cccc(F)c2)ccc1Cl
InChIInChI=1S/C23H16Br2ClFN2O4/c1-13-7-18(5-6-20(13)26)32-12-21(30)29-28-11-15-8-16(24)10-19(25)22(15)33-23(31)14-3-2-4-17(27)9-14/h2-11H,12H2,1H3,(H,29,30)
InChIKeyMWWONGWBCKCRDH-UHFFFAOYSA-N
XLogP6.06
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.65
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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

2-(4-chloro-3-methylphenoxy)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 135607176
[2,4-dibromo-6-[(Z)-[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 6052331
[4-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 6247206
[2,4-dibromo-6-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 6278970
[4-[(E)-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate
CID 6894950
N-[(E)-(5-bromo-2-hydroxy-3-methylphenyl)methylideneamino]-2-(4-chloro-3-methylphenoxy)acetamide
CID 135643958
[2,4-dibromo-6-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6090277
2-(4-bromo-3-methylphenoxy)-N-[(2-chloro-4-fluorophenyl)methylideneamino]acetamide
CID 4980943
2-(4-chloro-3-methylphenoxy)-N-(naphthalen-1-ylmethylideneamino)acetamide
CID 5229956
N-[(Z)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-2-(3-methylphenoxy)acetamide
CID 5441093
[4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 3992636
[4-bromo-2-[(Z)-[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 6285370

Frequently Asked Questions

What is the IUPAC name of [2,4-dibromo-6-[[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate?
The IUPAC name of [2,4-dibromo-6-[[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate (CID 3135428) is [2,4-dibromo-6-[[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate.
What is the SMILES notation for [2,4-dibromo-6-[[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate?
The canonical SMILES for [2,4-dibromo-6-[[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate is Cc1cc(OCC(=O)NN=Cc2cc(Br)cc(Br)c2OC(=O)c2cccc(F)c2)ccc1Cl.
What is the InChIKey of [2,4-dibromo-6-[[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate?
The InChIKey is MWWONGWBCKCRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Br2ClFN2O4/c1-13-7-18(5-6-20(13)26)32-12-21(30)29-28-11-15-8-16(24)10-19(25)22(15)33-23(31)14-3-2-4-17(27)9-14/h2-11H,12H2,1H3,(H,29,30).
What are the key properties of [2,4-dibromo-6-[[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate?
[2,4-dibromo-6-[[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate has a molecular weight of 598.65 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dibromo-6-[[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate is sourced from PubChem (CID 3135428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).