[4-[(E)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate

C22H16BrClN2O4 — CID 51060354

IUPAC[4-[(E)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
SMILESCOc1cc(/C=N/NC(=O)c2ccccc2Cl)ccc1OC(=O)c1cccc(Br)c1
InChIInChI=1S/C22H16BrClN2O4/c1-29-20-11-14(13-25-26-21(27)17-7-2-3-8-18(17)24)9-10-19(20)30-22(28)15-5-4-6-16(23)12-15/h2-13H,1H3,(H,26,27)/b25-13+
InChIKeyYPQIOTZKLIHESS-DHRITJCHSA-N
MW487.74 g/mol
LogP5.09
Rot. Bonds6

About [4-[(E)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate

[4-[(E)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate (PubChem CID 51060354) has the molecular formula C22H16BrClN2O4 and a molecular weight of 487.74 g/mol. Its IUPAC name is [4-[(E)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate.

Molecular Properties

Compound Name[4-[(E)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
PubChem CID51060354
Molecular FormulaC22H16BrClN2O4
Molecular Weight487.74 g/mol
Exact Mass486.00
IUPAC Name[4-[(E)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
SMILESCOc1cc(/C=N/NC(=O)c2ccccc2Cl)ccc1OC(=O)c1cccc(Br)c1
InChIInChI=1S/C22H16BrClN2O4/c1-29-20-11-14(13-25-26-21(27)17-7-2-3-8-18(17)24)9-10-19(20)30-22(28)15-5-4-6-16(23)12-15/h2-13H,1H3,(H,26,27)/b25-13+
InChIKeyYPQIOTZKLIHESS-DHRITJCHSA-N
XLogP5.09
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.74
LogP ≤ 55.09
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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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate?
The IUPAC name of [4-[(E)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate (CID 51060354) is [4-[(E)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate.
What is the SMILES notation for [4-[(E)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate?
The canonical SMILES for [4-[(E)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate is COc1cc(/C=N/NC(=O)c2ccccc2Cl)ccc1OC(=O)c1cccc(Br)c1.
What is the InChIKey of [4-[(E)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate?
The InChIKey is YPQIOTZKLIHESS-DHRITJCHSA-N. The full InChI is InChI=1S/C22H16BrClN2O4/c1-29-20-11-14(13-25-26-21(27)17-7-2-3-8-18(17)24)9-10-19(20)30-22(28)15-5-4-6-16(23)12-15/h2-13H,1H3,(H,26,27)/b25-13+.
What are the key properties of [4-[(E)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate?
[4-[(E)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate has a molecular weight of 487.74 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate is sourced from PubChem (CID 51060354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).