[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate

C23H19ClN2O4 — CID 4984770

IUPAC[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc(C=NNC(=O)COc3cccc(Cl)c3)cc2)c1
InChIInChI=1S/C23H19ClN2O4/c1-16-4-2-5-18(12-16)23(28)30-20-10-8-17(9-11-20)14-25-26-22(27)15-29-21-7-3-6-19(24)13-21/h2-14H,15H2,1H3,(H,26,27)
InChIKeyVQHIEYOLEXZXBB-UHFFFAOYSA-N
MW422.87 g/mol
LogP4.40
Rot. Bonds7

About [4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate

[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate (PubChem CID 4984770) has the molecular formula C23H19ClN2O4 and a molecular weight of 422.87 g/mol. Its IUPAC name is [4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
PubChem CID4984770
Molecular FormulaC23H19ClN2O4
Molecular Weight422.87 g/mol
Exact Mass422.10
IUPAC Name[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc(C=NNC(=O)COc3cccc(Cl)c3)cc2)c1
InChIInChI=1S/C23H19ClN2O4/c1-16-4-2-5-18(12-16)23(28)30-20-10-8-17(9-11-20)14-25-26-22(27)15-29-21-7-3-6-19(24)13-21/h2-14H,15H2,1H3,(H,26,27)
InChIKeyVQHIEYOLEXZXBB-UHFFFAOYSA-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'}

Analyze [4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate with MolForge

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Related Compounds

[4-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 5063285
[4-[(Z)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 6261179
[4-[(Z)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 6257193
[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 4105164
[4-[[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3401102
[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
[4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 6027504
[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-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 4152230

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The IUPAC name of [4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate (CID 4984770) is [4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate.
What is the SMILES notation for [4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The canonical SMILES for [4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate is Cc1cccc(C(=O)Oc2ccc(C=NNC(=O)COc3cccc(Cl)c3)cc2)c1.
What is the InChIKey of [4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The InChIKey is VQHIEYOLEXZXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O4/c1-16-4-2-5-18(12-16)23(28)30-20-10-8-17(9-11-20)14-25-26-22(27)15-29-21-7-3-6-19(24)13-21/h2-14H,15H2,1H3,(H,26,27).
What are the key properties of [4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate 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-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate is sourced from PubChem (CID 4984770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).