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

C23H18Cl2N2O4 — CID 3338510

IUPAC[4-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc(C=NNC(=O)COc3cccc(Cl)c3Cl)cc2)c1
InChIInChI=1S/C23H18Cl2N2O4/c1-15-4-2-5-17(12-15)23(29)31-18-10-8-16(9-11-18)13-26-27-21(28)14-30-20-7-3-6-19(24)22(20)25/h2-13H,14H2,1H3,(H,27,28)
InChIKeyJIZRZFJYGAVHSF-UHFFFAOYSA-N
MW457.31 g/mol
LogP5.05
Rot. Bonds7

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

[4-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate (PubChem CID 3338510) has the molecular formula C23H18Cl2N2O4 and a molecular weight of 457.31 g/mol. Its IUPAC name is [4-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[4-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
PubChem CID3338510
Molecular FormulaC23H18Cl2N2O4
Molecular Weight457.31 g/mol
Exact Mass456.06
IUPAC Name[4-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc(C=NNC(=O)COc3cccc(Cl)c3Cl)cc2)c1
InChIInChI=1S/C23H18Cl2N2O4/c1-15-4-2-5-17(12-15)23(29)31-18-10-8-16(9-11-18)13-26-27-21(28)14-30-20-7-3-6-19(24)22(20)25/h2-13H,14H2,1H3,(H,27,28)
InChIKeyJIZRZFJYGAVHSF-UHFFFAOYSA-N
XLogP5.05
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.31
LogP ≤ 55.05
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-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 4105164
[4-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3710649
[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 4984770
[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-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 1154108
[4-[[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3401102
[1-[(Z)-[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 6034977
N-[(Z)-(4-chlorophenyl)methylideneamino]-2-(2,3-dichlorophenoxy)acetamide
CID 6174342
[4-[(E)-[(2-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 45054745
[4-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 4122506
[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3864997

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The IUPAC name of [4-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate (CID 3338510) is [4-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate.
What is the SMILES notation for [4-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The canonical SMILES for [4-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate is Cc1cccc(C(=O)Oc2ccc(C=NNC(=O)COc3cccc(Cl)c3Cl)cc2)c1.
What is the InChIKey of [4-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The InChIKey is JIZRZFJYGAVHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N2O4/c1-15-4-2-5-17(12-15)23(29)31-18-10-8-16(9-11-18)13-26-27-21(28)14-30-20-7-3-6-19(24)22(20)25/h2-13H,14H2,1H3,(H,27,28).
What are the key properties of [4-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
[4-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate has a molecular weight of 457.31 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate is sourced from PubChem (CID 3338510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).