[4-[(Z)-[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate

C29H23ClN2O5 — CID 6086034

IUPAC[4-[(Z)-[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
SMILESO=C(COc1ccc(OCc2ccccc2)cc1)N/N=C\c1ccc(OC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C29H23ClN2O5/c30-27-9-5-4-8-26(27)29(34)37-25-12-10-21(11-13-25)18-31-32-28(33)20-36-24-16-14-23(15-17-24)35-19-22-6-2-1-3-7-22/h1-18H,19-20H2,(H,32,33)/b31-18-
InChIKeyMHXIRDLZXQPDES-MNBJERMJSA-N
MW514.97 g/mol
LogP5.67
Rot. Bonds10

About [4-[(Z)-[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate

[4-[(Z)-[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (PubChem CID 6086034) has the molecular formula C29H23ClN2O5 and a molecular weight of 514.97 g/mol. Its IUPAC name is [4-[(Z)-[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[4-[(Z)-[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
PubChem CID6086034
Molecular FormulaC29H23ClN2O5
Molecular Weight514.97 g/mol
Exact Mass514.13
IUPAC Name[4-[(Z)-[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
SMILESO=C(COc1ccc(OCc2ccccc2)cc1)N/N=C\c1ccc(OC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C29H23ClN2O5/c30-27-9-5-4-8-26(27)29(34)37-25-12-10-21(11-13-25)18-31-32-28(33)20-36-24-16-14-23(15-17-24)35-19-22-6-2-1-3-7-22/h1-18H,19-20H2,(H,32,33)/b31-18-
InChIKeyMHXIRDLZXQPDES-MNBJERMJSA-N
XLogP5.67
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.97
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 4609649
[4-[[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
CID 3481729
2-(4-phenylmethoxyphenoxy)-N-[(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 4259945
[4-[(Z)-[[2-(4-tert-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 31087564
[4-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6061820
[4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6014214
[4-[[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 3592556
2-(4-methoxyphenoxy)-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6386524
[4-bromo-2-[(E)-[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 51060454
2-[2-oxo-2-[2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]ethoxy]-N-[(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 171157296
[4-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 3513116
N-[(Z)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-phenoxyacetamide
CID 6293738

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The IUPAC name of [4-[(Z)-[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (CID 6086034) is [4-[(Z)-[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.
What is the SMILES notation for [4-[(Z)-[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The canonical SMILES for [4-[(Z)-[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is O=C(COc1ccc(OCc2ccccc2)cc1)N/N=C\c1ccc(OC(=O)c2ccccc2Cl)cc1.
What is the InChIKey of [4-[(Z)-[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The InChIKey is MHXIRDLZXQPDES-MNBJERMJSA-N. The full InChI is InChI=1S/C29H23ClN2O5/c30-27-9-5-4-8-26(27)29(34)37-25-12-10-21(11-13-25)18-31-32-28(33)20-36-24-16-14-23(15-17-24)35-19-22-6-2-1-3-7-22/h1-18H,19-20H2,(H,32,33)/b31-18-.
What are the key properties of [4-[(Z)-[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
[4-[(Z)-[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate has a molecular weight of 514.97 g/mol, XLogP of 5.67, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 6086034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).