[4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

C28H18Cl4N2O5 — CID 3544117

IUPAC[4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
SMILESO=C(Oc1ccc(C=NNC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H18Cl4N2O5/c29-18-3-10-22(11-4-18)38-28(39-23-12-5-19(30)6-13-23)26(35)34-33-16-17-1-8-21(9-2-17)37-27(36)24-14-7-20(31)15-25(24)32/h1-16,28H,(H,34,35)
InChIKeyGEJCXHLCPIECIW-UHFFFAOYSA-N
MW604.27 g/mol
LogP7.45
Rot. Bonds9

About [4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

[4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (PubChem CID 3544117) has the molecular formula C28H18Cl4N2O5 and a molecular weight of 604.27 g/mol. Its IUPAC name is [4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
PubChem CID3544117
Molecular FormulaC28H18Cl4N2O5
Molecular Weight604.27 g/mol
Exact Mass602.00
IUPAC Name[4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
SMILESO=C(Oc1ccc(C=NNC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H18Cl4N2O5/c29-18-3-10-22(11-4-18)38-28(39-23-12-5-19(30)6-13-23)26(35)34-33-16-17-1-8-21(9-2-17)37-27(36)24-14-7-20(31)15-25(24)32/h1-16,28H,(H,34,35)
InChIKeyGEJCXHLCPIECIW-UHFFFAOYSA-N
XLogP7.45
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.27
LogP ≤ 57.45
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-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 4611165
[4-[(benzoylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate
CID 3422845
[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 3555201
[4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 4091202
[4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 5185562
[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6123495
[4-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6270486
[4-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 4182534
[4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 3591748
[4-[[(4-chlorophenyl)sulfonylhydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 4132128
[4-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 45054774
[4-[(Z)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 41271342

Frequently Asked Questions

What is the IUPAC name of [4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The IUPAC name of [4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (CID 3544117) is [4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is O=C(Oc1ccc(C=NNC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of [4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The InChIKey is GEJCXHLCPIECIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Cl4N2O5/c29-18-3-10-22(11-4-18)38-28(39-23-12-5-19(30)6-13-23)26(35)34-33-16-17-1-8-21(9-2-17)37-27(36)24-14-7-20(31)15-25(24)32/h1-16,28H,(H,34,35).
What are the key properties of [4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
[4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate has a molecular weight of 604.27 g/mol, XLogP of 7.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 3544117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).