[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

C19H18Cl2N2O4 — CID 3555201

IUPAC[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
SMILESCC(C)(C)OC(=O)NN=Cc1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C19H18Cl2N2O4/c1-19(2,3)27-18(25)23-22-11-12-4-7-14(8-5-12)26-17(24)15-9-6-13(20)10-16(15)21/h4-11H,1-3H3,(H,23,25)
InChIKeyHRDDDRCZDCVGCQ-UHFFFAOYSA-N
MW409.27 g/mol
LogP5.07
Rot. Bonds4

About [4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (PubChem CID 3555201) has the molecular formula C19H18Cl2N2O4 and a molecular weight of 409.27 g/mol. Its IUPAC name is [4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
PubChem CID3555201
Molecular FormulaC19H18Cl2N2O4
Molecular Weight409.27 g/mol
Exact Mass408.06
IUPAC Name[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
SMILESCC(C)(C)OC(=O)NN=Cc1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C19H18Cl2N2O4/c1-19(2,3)27-18(25)23-22-11-12-4-7-14(8-5-12)26-17(24)15-9-6-13(20)10-16(15)21/h4-11H,1-3H3,(H,23,25)
InChIKeyHRDDDRCZDCVGCQ-UHFFFAOYSA-N
XLogP5.07
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.27
LogP ≤ 55.07
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-[(Z)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 41271342
[4-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 3544117
[4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 5185562
[4-[(benzoylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate
CID 3422845
[4-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 4182534
[4-[(Z)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6270486
[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6123495
[4-[(Z)-[[2-(4-ethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6166956
(4-methanehydrazonoylphenyl) 2,4-dichlorobenzoate
CID 168530505
[4-[[[2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 3112310
[4-[(Z)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6060453
[4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 5009388

Frequently Asked Questions

What is the IUPAC name of [4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The IUPAC name of [4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (CID 3555201) is [4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is CC(C)(C)OC(=O)NN=Cc1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of [4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The InChIKey is HRDDDRCZDCVGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O4/c1-19(2,3)27-18(25)23-22-11-12-4-7-14(8-5-12)26-17(24)15-9-6-13(20)10-16(15)21/h4-11H,1-3H3,(H,23,25).
What are the key properties of [4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate has a molecular weight of 409.27 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 3555201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).