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

C29H22Cl2N2O5 — CID 4091202

IUPAC[4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C=NNC(=O)C(Oc3ccc(Cl)cc3)Oc3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C29H22Cl2N2O5/c1-19-2-6-21(7-3-19)28(35)36-24-12-4-20(5-13-24)18-32-33-27(34)29(37-25-14-8-22(30)9-15-25)38-26-16-10-23(31)11-17-26/h2-18,29H,1H3,(H,33,34)
InChIKeyFNQHEGPHTBSBNO-UHFFFAOYSA-N
MW549.41 g/mol
LogP6.46
Rot. Bonds9

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

[4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate (PubChem CID 4091202) has the molecular formula C29H22Cl2N2O5 and a molecular weight of 549.41 g/mol. Its IUPAC name is [4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
PubChem CID4091202
Molecular FormulaC29H22Cl2N2O5
Molecular Weight549.41 g/mol
Exact Mass548.09
IUPAC Name[4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C=NNC(=O)C(Oc3ccc(Cl)cc3)Oc3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C29H22Cl2N2O5/c1-19-2-6-21(7-3-19)28(35)36-24-12-4-20(5-13-24)18-32-33-27(34)29(37-25-14-8-22(30)9-15-25)38-26-16-10-23(31)11-17-26/h2-18,29H,1H3,(H,33,34)
InChIKeyFNQHEGPHTBSBNO-UHFFFAOYSA-N
XLogP6.46
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.41
LogP ≤ 56.46
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] 4-butoxybenzoate
CID 3591748
[4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 4611165
[4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 3544117
(2R)-2-(4-chlorophenoxy)-N-[(4-methylphenyl)methylideneamino]propanamide
CID 903054
[4-[(acetylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 5115377
[4-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 40963720
[4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 51062016
[4-[(Z)-[[2-[(4-chlorophenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6267916
[4-[[(2-methoxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 3457631
[4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 5185562
2-(4-chlorophenoxy)-N-[(4-chlorophenyl)methylideneamino]propanamide
CID 2788482
[4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 576711

Frequently Asked Questions

What is the IUPAC name of [4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The IUPAC name of [4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate (CID 4091202) is [4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate is Cc1ccc(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-methylbenzoate?
The InChIKey is FNQHEGPHTBSBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl2N2O5/c1-19-2-6-21(7-3-19)28(35)36-24-12-4-20(5-13-24)18-32-33-27(34)29(37-25-14-8-22(30)9-15-25)38-26-16-10-23(31)11-17-26/h2-18,29H,1H3,(H,33,34).
What are the key properties of [4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
[4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate has a molecular weight of 549.41 g/mol, XLogP of 6.46, 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] 4-methylbenzoate is sourced from PubChem (CID 4091202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).