[4-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate

C23H19ClN2O4 — CID 6261179

IUPAC[4-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
SMILESCc1cccc(OCC(=O)N/N=C\c2ccc(OC(=O)c3cccc(Cl)c3)cc2)c1
InChIInChI=1S/C23H19ClN2O4/c1-16-4-2-7-21(12-16)29-15-22(27)26-25-14-17-8-10-20(11-9-17)30-23(28)18-5-3-6-19(24)13-18/h2-14H,15H2,1H3,(H,26,27)/b25-14-
InChIKeyCKWUKAPQEGADEO-QFEZKATASA-N
MW422.87 g/mol
LogP4.40
Rot. Bonds7

About [4-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate

[4-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate (PubChem CID 6261179) has the molecular formula C23H19ClN2O4 and a molecular weight of 422.87 g/mol. Its IUPAC name is [4-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate.

Molecular Properties

Compound Name[4-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
PubChem CID6261179
Molecular FormulaC23H19ClN2O4
Molecular Weight422.87 g/mol
Exact Mass422.10
IUPAC Name[4-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
SMILESCc1cccc(OCC(=O)N/N=C\c2ccc(OC(=O)c3cccc(Cl)c3)cc2)c1
InChIInChI=1S/C23H19ClN2O4/c1-16-4-2-7-21(12-16)29-15-22(27)26-25-14-17-8-10-20(11-9-17)30-23(28)18-5-3-6-19(24)13-18/h2-14H,15H2,1H3,(H,26,27)/b25-14-
InChIKeyCKWUKAPQEGADEO-QFEZKATASA-N
XLogP4.40
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 5063285
[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 4984770
[4-[(Z)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 6257193
[4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 6027504
[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 4105164
[4-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 4282339
[4-[[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 3592556
[4-[[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3401102
[4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 4152230
[4-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3338510
[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 5190065
[4-[(Z)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 6242420

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate?
The IUPAC name of [4-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate (CID 6261179) is [4-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate.
What is the SMILES notation for [4-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate?
The canonical SMILES for [4-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate is Cc1cccc(OCC(=O)N/N=C\c2ccc(OC(=O)c3cccc(Cl)c3)cc2)c1.
What is the InChIKey of [4-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate?
The InChIKey is CKWUKAPQEGADEO-QFEZKATASA-N. The full InChI is InChI=1S/C23H19ClN2O4/c1-16-4-2-7-21(12-16)29-15-22(27)26-25-14-17-8-10-20(11-9-17)30-23(28)18-5-3-6-19(24)13-18/h2-14H,15H2,1H3,(H,26,27)/b25-14-.
What are the key properties of [4-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate?
[4-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate has a molecular weight of 422.87 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate is sourced from PubChem (CID 6261179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).