[4-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

C23H17ClN2O5 — CID 39358414

IUPAC[4-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESO=C(Oc1ccc(/C=N/NC(=O)[C@@H]2COc3ccccc3O2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C23H17ClN2O5/c24-17-9-7-16(8-10-17)23(28)30-18-11-5-15(6-12-18)13-25-26-22(27)21-14-29-19-3-1-2-4-20(19)31-21/h1-13,21H,14H2,(H,26,27)/b25-13+/t21-/m0/s1
InChIKeyKTXNMYOIYPBTEC-LHXREVONSA-N
MW436.85 g/mol
LogP3.85
Rot. Bonds5

About [4-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

[4-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 39358414) has the molecular formula C23H17ClN2O5 and a molecular weight of 436.85 g/mol. Its IUPAC name is [4-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
PubChem CID39358414
Molecular FormulaC23H17ClN2O5
Molecular Weight436.85 g/mol
Exact Mass436.08
IUPAC Name[4-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESO=C(Oc1ccc(/C=N/NC(=O)[C@@H]2COc3ccccc3O2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C23H17ClN2O5/c24-17-9-7-16(8-10-17)23(28)30-18-11-5-15(6-12-18)13-25-26-22(27)21-14-29-19-3-1-2-4-20(19)31-21/h1-13,21H,14H2,(H,26,27)/b25-13+/t21-/m0/s1
InChIKeyKTXNMYOIYPBTEC-LHXREVONSA-N
XLogP3.85
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.85
LogP ≤ 53.85
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-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
CID 3385476
[4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzoate
CID 4611704
methyl 4-[(E)-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]benzoate
CID 6898448
4-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]benzoic acid
CID 790636
(3S)-N-[(4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 740443
(3R)-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5406917
(3R)-N-[(3-chlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 749892
(3R)-N-[(4-tert-butylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 790589
(3R)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 6883288
(3S)-N-[(4-methylsulfanylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2593497
(3S)-N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7237568
(3R)-N-[(3-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 749902

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [4-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (CID 39358414) is [4-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [4-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is O=C(Oc1ccc(/C=N/NC(=O)[C@@H]2COc3ccccc3O2)cc1)c1ccc(Cl)cc1.
What is the InChIKey of [4-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The InChIKey is KTXNMYOIYPBTEC-LHXREVONSA-N. The full InChI is InChI=1S/C23H17ClN2O5/c24-17-9-7-16(8-10-17)23(28)30-18-11-5-15(6-12-18)13-25-26-22(27)21-14-29-19-3-1-2-4-20(19)31-21/h1-13,21H,14H2,(H,26,27)/b25-13+/t21-/m0/s1.
What are the key properties of [4-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
[4-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 436.85 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 39358414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).