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

C22H16Br2N2O4 — CID 4589860

IUPAC[4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
SMILESCOc1cc(C=NNC(=O)c2ccccc2Br)ccc1OC(=O)c1cccc(Br)c1
InChIInChI=1S/C22H16Br2N2O4/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)
InChIKeyOKCSKYWADCXFBC-UHFFFAOYSA-N
MW532.19 g/mol
LogP5.20
Rot. Bonds6

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

[4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate (PubChem CID 4589860) has the molecular formula C22H16Br2N2O4 and a molecular weight of 532.19 g/mol. Its IUPAC name is [4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate.

Molecular Properties

Compound Name[4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
PubChem CID4589860
Molecular FormulaC22H16Br2N2O4
Molecular Weight532.19 g/mol
Exact Mass529.95
IUPAC Name[4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
SMILESCOc1cc(C=NNC(=O)c2ccccc2Br)ccc1OC(=O)c1cccc(Br)c1
InChIInChI=1S/C22H16Br2N2O4/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)
InChIKeyOKCSKYWADCXFBC-UHFFFAOYSA-N
XLogP5.20
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.19
LogP ≤ 55.20
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-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 5236824
[2-methoxy-4-[(E)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 45054704
[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6283140
[4-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 45054566
[4-[(Z)-[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 5430839
[4-[(E)-[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 6872836
[4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 51061927
[4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 4120449
[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 6302492
[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 6085471
[4-[[[2-[(2-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 4314966
[4-[(Z)-[[2-[(2-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 6073668

Frequently Asked Questions

What is the IUPAC name of [4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate?
The IUPAC name of [4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate (CID 4589860) is [4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate.
What is the SMILES notation for [4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate?
The canonical SMILES for [4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate is COc1cc(C=NNC(=O)c2ccccc2Br)ccc1OC(=O)c1cccc(Br)c1.
What is the InChIKey of [4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate?
The InChIKey is OKCSKYWADCXFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Br2N2O4/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).
What are the key properties of [4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate?
[4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate has a molecular weight of 532.19 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate is sourced from PubChem (CID 4589860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).