[4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate

C23H17ClN2O5 — CID 3385476

IUPAC[4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
SMILESO=C(Oc1ccc(C=NNC(=O)C2COc3ccccc3O2)cc1)c1ccccc1Cl
InChIInChI=1S/C23H17ClN2O5/c24-18-6-2-1-5-17(18)23(28)30-16-11-9-15(10-12-16)13-25-26-22(27)21-14-29-19-7-3-4-8-20(19)31-21/h1-13,21H,14H2,(H,26,27)
InChIKeyLCSGTNRENSYYCG-UHFFFAOYSA-N
MW436.85 g/mol
LogP3.85
Rot. Bonds5

About [4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate

[4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate (PubChem CID 3385476) has the molecular formula C23H17ClN2O5 and a molecular weight of 436.85 g/mol. Its IUPAC name is [4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
PubChem CID3385476
Molecular FormulaC23H17ClN2O5
Molecular Weight436.85 g/mol
Exact Mass436.08
IUPAC Name[4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
SMILESO=C(Oc1ccc(C=NNC(=O)C2COc3ccccc3O2)cc1)c1ccccc1Cl
InChIInChI=1S/C23H17ClN2O5/c24-18-6-2-1-5-17(18)23(28)30-16-11-9-15(10-12-16)13-25-26-22(27)21-14-29-19-7-3-4-8-20(19)31-21/h1-13,21H,14H2,(H,26,27)
InChIKeyLCSGTNRENSYYCG-UHFFFAOYSA-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-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 39358414
[4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzoate
CID 4611704
(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
methyl 4-[(E)-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]benzoate
CID 6898448
N-[(4-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837155
4-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]benzoic acid
CID 790636
(3R)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 6883288
(3R)-N-[(4-tert-butylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 790589
N-[(2,3-dichlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837147
(3R)-N-[(3-chlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 749892
(3S)-N-[(4-methylsulfanylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2593497

Frequently Asked Questions

What is the IUPAC name of [4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate?
The IUPAC name of [4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate (CID 3385476) is [4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate.
What is the SMILES notation for [4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate?
The canonical SMILES for [4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate is O=C(Oc1ccc(C=NNC(=O)C2COc3ccccc3O2)cc1)c1ccccc1Cl.
What is the InChIKey of [4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate?
The InChIKey is LCSGTNRENSYYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O5/c24-18-6-2-1-5-17(18)23(28)30-16-11-9-15(10-12-16)13-25-26-22(27)21-14-29-19-7-3-4-8-20(19)31-21/h1-13,21H,14H2,(H,26,27).
What are the key properties of [4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate?
[4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 2-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-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 3385476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).