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

C32H28Cl2N2O6 — CID 3591748

IUPAC[4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)C(Oc3ccc(Cl)cc3)Oc3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C32H28Cl2N2O6/c1-2-3-20-39-26-14-6-23(7-15-26)31(38)40-27-12-4-22(5-13-27)21-35-36-30(37)32(41-28-16-8-24(33)9-17-28)42-29-18-10-25(34)11-19-29/h4-19,21,32H,2-3,20H2,1H3,(H,36,37)
InChIKeyISFZPOIHIJXGGS-UHFFFAOYSA-N
MW607.49 g/mol
LogP7.33
Rot. Bonds13

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

[4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate (PubChem CID 3591748) has the molecular formula C32H28Cl2N2O6 and a molecular weight of 607.49 g/mol. Its IUPAC name is [4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate.

Molecular Properties

Compound Name[4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
PubChem CID3591748
Molecular FormulaC32H28Cl2N2O6
Molecular Weight607.49 g/mol
Exact Mass606.13
IUPAC Name[4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)C(Oc3ccc(Cl)cc3)Oc3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C32H28Cl2N2O6/c1-2-3-20-39-26-14-6-23(7-15-26)31(38)40-27-12-4-22(5-13-27)21-35-36-30(37)32(41-28-16-8-24(33)9-17-28)42-29-18-10-25(34)11-19-29/h4-19,21,32H,2-3,20H2,1H3,(H,36,37)
InChIKeyISFZPOIHIJXGGS-UHFFFAOYSA-N
XLogP7.33
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.49
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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] 4-methylbenzoate
CID 4091202
[4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 4077367
[4-[[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 3481397
[4-[(E)-(acetylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate
CID 6029290
[4-[(hexadecanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 75609861
[4-[(dodecanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 3458071
[4-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] 4-butoxybenzoate
CID 6047587
[4-[[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 5214777
[4-[(4-chlorophenyl)methylideneamino]phenyl] 4-pentoxybenzoate
CID 4071198
[4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 6241654
[4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 4611165
[4-[(Z)-(acetylhydrazinylidene)methyl]phenyl] 4-propoxybenzoate
CID 6382908

Frequently Asked Questions

What is the IUPAC name of [4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate?
The IUPAC name of [4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate (CID 3591748) is [4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate.
What is the SMILES notation for [4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate?
The canonical SMILES for [4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate is CCCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)C(Oc3ccc(Cl)cc3)Oc3ccc(Cl)cc3)cc2)cc1.
What is the InChIKey of [4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate?
The InChIKey is ISFZPOIHIJXGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28Cl2N2O6/c1-2-3-20-39-26-14-6-23(7-15-26)31(38)40-27-12-4-22(5-13-27)21-35-36-30(37)32(41-28-16-8-24(33)9-17-28)42-29-18-10-25(34)11-19-29/h4-19,21,32H,2-3,20H2,1H3,(H,36,37).
What are the key properties of [4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate?
[4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate has a molecular weight of 607.49 g/mol, XLogP of 7.33, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate is sourced from PubChem (CID 3591748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).