[4-bromo-2-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

C23H18BrClN2O4 — CID 5199738

IUPAC[4-bromo-2-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESCc1cccc(OCC(=O)NN=Cc2cc(Br)ccc2OC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C23H18BrClN2O4/c1-15-3-2-4-20(11-15)30-14-22(28)27-26-13-17-12-18(24)7-10-21(17)31-23(29)16-5-8-19(25)9-6-16/h2-13H,14H2,1H3,(H,27,28)
InChIKeyUYKGKORTGUJHPD-UHFFFAOYSA-N
MW501.76 g/mol
LogP5.16
Rot. Bonds7

About [4-bromo-2-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

[4-bromo-2-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 5199738) has the molecular formula C23H18BrClN2O4 and a molecular weight of 501.76 g/mol. Its IUPAC name is [4-bromo-2-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-bromo-2-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
PubChem CID5199738
Molecular FormulaC23H18BrClN2O4
Molecular Weight501.76 g/mol
Exact Mass500.01
IUPAC Name[4-bromo-2-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESCc1cccc(OCC(=O)NN=Cc2cc(Br)ccc2OC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C23H18BrClN2O4/c1-15-3-2-4-20(11-15)30-14-22(28)27-26-13-17-12-18(24)7-10-21(17)31-23(29)16-5-8-19(25)9-6-16/h2-13H,14H2,1H3,(H,27,28)
InChIKeyUYKGKORTGUJHPD-UHFFFAOYSA-N
XLogP5.16
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.76
LogP ≤ 55.16
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-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 6030700
[4-bromo-2-[(Z)-[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6075626
[4-bromo-2-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 4166243
[4-bromo-2-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 5112810
[4-bromo-2-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 4619201
[4-bromo-2-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 5200844
[4-bromo-2-[(Z)-[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 6285370
[4-bromo-2-[[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3439612
[4-bromo-2-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 6033006
[4-bromo-2-[(Z)-[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6167576
[4-bromo-2-[[(2-phenoxyacetyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 5146175
[4-bromo-2-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 3973444

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [4-bromo-2-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (CID 5199738) is [4-bromo-2-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-bromo-2-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [4-bromo-2-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is Cc1cccc(OCC(=O)NN=Cc2cc(Br)ccc2OC(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of [4-bromo-2-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The InChIKey is UYKGKORTGUJHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrClN2O4/c1-15-3-2-4-20(11-15)30-14-22(28)27-26-13-17-12-18(24)7-10-21(17)31-23(29)16-5-8-19(25)9-6-16/h2-13H,14H2,1H3,(H,27,28).
What are the key properties of [4-bromo-2-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
[4-bromo-2-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 501.76 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 5199738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).