[2-[(Z)-[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-4-bromophenyl] 4-chlorobenzoate

C28H18BrCl3N2O5 — CID 6063373

IUPAC[2-[(Z)-[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-4-bromophenyl] 4-chlorobenzoate
SMILESO=C(Oc1ccc(Br)cc1/C=N\NC(=O)C(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C28H18BrCl3N2O5/c29-19-3-14-25(39-27(36)17-1-4-20(30)5-2-17)18(15-19)16-33-34-26(35)28(37-23-10-6-21(31)7-11-23)38-24-12-8-22(32)9-13-24/h1-16,28H,(H,34,35)/b33-16-
InChIKeyOEAFLMGTVBSEER-BJUCDSOZSA-N
MW648.72 g/mol
LogP7.56
Rot. Bonds9

About [2-[(Z)-[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-4-bromophenyl] 4-chlorobenzoate

[2-[(Z)-[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-4-bromophenyl] 4-chlorobenzoate (PubChem CID 6063373) has the molecular formula C28H18BrCl3N2O5 and a molecular weight of 648.72 g/mol. Its IUPAC name is [2-[(Z)-[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-4-bromophenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-[(Z)-[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-4-bromophenyl] 4-chlorobenzoate
PubChem CID6063373
Molecular FormulaC28H18BrCl3N2O5
Molecular Weight648.72 g/mol
Exact Mass645.95
IUPAC Name[2-[(Z)-[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-4-bromophenyl] 4-chlorobenzoate
SMILESO=C(Oc1ccc(Br)cc1/C=N\NC(=O)C(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C28H18BrCl3N2O5/c29-19-3-14-25(39-27(36)17-1-4-20(30)5-2-17)18(15-19)16-33-34-26(35)28(37-23-10-6-21(31)7-11-23)38-24-12-8-22(32)9-13-24/h1-16,28H,(H,34,35)/b33-16-
InChIKeyOEAFLMGTVBSEER-BJUCDSOZSA-N
XLogP7.56
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.72
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-[(E)-[2-(4-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 45055151
[4-bromo-2-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3534843
[4-bromo-2-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 3592949
[4-bromo-2-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3693192
[4-bromo-2-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4155422
[4-bromo-2-[(E)-[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 51060328
[4-bromo-2-[(Z)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6082005
[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-[[(5-bromo-2-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4176873
[4-bromo-2-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3786586
[4-bromo-2-[(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 3810169

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-4-bromophenyl] 4-chlorobenzoate?
The IUPAC name of [2-[(Z)-[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-4-bromophenyl] 4-chlorobenzoate (CID 6063373) is [2-[(Z)-[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-4-bromophenyl] 4-chlorobenzoate.
What is the SMILES notation for [2-[(Z)-[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-4-bromophenyl] 4-chlorobenzoate?
The canonical SMILES for [2-[(Z)-[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-4-bromophenyl] 4-chlorobenzoate is O=C(Oc1ccc(Br)cc1/C=N\NC(=O)C(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of [2-[(Z)-[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-4-bromophenyl] 4-chlorobenzoate?
The InChIKey is OEAFLMGTVBSEER-BJUCDSOZSA-N. The full InChI is InChI=1S/C28H18BrCl3N2O5/c29-19-3-14-25(39-27(36)17-1-4-20(30)5-2-17)18(15-19)16-33-34-26(35)28(37-23-10-6-21(31)7-11-23)38-24-12-8-22(32)9-13-24/h1-16,28H,(H,34,35)/b33-16-.
What are the key properties of [2-[(Z)-[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-4-bromophenyl] 4-chlorobenzoate?
[2-[(Z)-[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-4-bromophenyl] 4-chlorobenzoate has a molecular weight of 648.72 g/mol, XLogP of 7.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-4-bromophenyl] 4-chlorobenzoate is sourced from PubChem (CID 6063373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).