[4-bromo-2-[(Z)-[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate

C23H18BrFN2O4 — CID 6285370

IUPAC[4-bromo-2-[(Z)-[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc(Br)cc2/C=N\NC(=O)COc2ccc(F)cc2)c1
InChIInChI=1S/C23H18BrFN2O4/c1-15-3-2-4-16(11-15)23(29)31-21-10-5-18(24)12-17(21)13-26-27-22(28)14-30-20-8-6-19(25)7-9-20/h2-13H,14H2,1H3,(H,27,28)/b26-13-
InChIKeySEQFLVVPCWOCCC-ZMFRSBBQSA-N
MW485.31 g/mol
LogP4.64
Rot. Bonds7

About [4-bromo-2-[(Z)-[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate

[4-bromo-2-[(Z)-[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate (PubChem CID 6285370) has the molecular formula C23H18BrFN2O4 and a molecular weight of 485.31 g/mol. Its IUPAC name is [4-bromo-2-[(Z)-[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[4-bromo-2-[(Z)-[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
PubChem CID6285370
Molecular FormulaC23H18BrFN2O4
Molecular Weight485.31 g/mol
Exact Mass484.04
IUPAC Name[4-bromo-2-[(Z)-[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc(Br)cc2/C=N\NC(=O)COc2ccc(F)cc2)c1
InChIInChI=1S/C23H18BrFN2O4/c1-15-3-2-4-16(11-15)23(29)31-21-10-5-18(24)12-17(21)13-26-27-22(28)14-30-20-8-6-19(25)7-9-20/h2-13H,14H2,1H3,(H,27,28)/b26-13-
InChIKeySEQFLVVPCWOCCC-ZMFRSBBQSA-N
XLogP4.64
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.31
LogP ≤ 54.64
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

[4-bromo-2-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 6033006
[4-bromo-2-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 4619201
[4-bromo-2-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 6030700
[4-bromo-2-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 5199738
[4-bromo-2-[(Z)-[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6167576
[4-bromo-2-[[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3856790
[4-bromo-2-[[(2-phenoxyacetyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 5146175
[4-bromo-2-[[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3267651
[4-bromo-2-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 5200844
[4-bromo-2-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
CID 4655202
[4-bromo-2-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 5003474
[4-bromo-2-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 6161324

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(Z)-[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The IUPAC name of [4-bromo-2-[(Z)-[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate (CID 6285370) is [4-bromo-2-[(Z)-[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate.
What is the SMILES notation for [4-bromo-2-[(Z)-[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The canonical SMILES for [4-bromo-2-[(Z)-[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate is Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N\NC(=O)COc2ccc(F)cc2)c1.
What is the InChIKey of [4-bromo-2-[(Z)-[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The InChIKey is SEQFLVVPCWOCCC-ZMFRSBBQSA-N. The full InChI is InChI=1S/C23H18BrFN2O4/c1-15-3-2-4-16(11-15)23(29)31-21-10-5-18(24)12-17(21)13-26-27-22(28)14-30-20-8-6-19(25)7-9-20/h2-13H,14H2,1H3,(H,27,28)/b26-13-.
What are the key properties of [4-bromo-2-[(Z)-[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
[4-bromo-2-[(Z)-[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate has a molecular weight of 485.31 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(Z)-[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate is sourced from PubChem (CID 6285370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).