(3S)-N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

C19H19ClN2O5 — CID 1095625

IUPAC(3S)-N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESCc1cc(OCC(=O)NNC(=O)[C@@H]2COc3ccccc3O2)cc(C)c1Cl
InChIInChI=1S/C19H19ClN2O5/c1-11-7-13(8-12(2)18(11)20)25-10-17(23)21-22-19(24)16-9-26-14-5-3-4-6-15(14)27-16/h3-8,16H,9-10H2,1-2H3,(H,21,23)(H,22,24)/t16-/m0/s1
InChIKeyJKZGQSJVYQJOLQ-INIZCTEOSA-N
MW390.82 g/mol
LogP2.32
Rot. Bonds4

About (3S)-N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

(3S)-N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (PubChem CID 1095625) has the molecular formula C19H19ClN2O5 and a molecular weight of 390.82 g/mol. Its IUPAC name is (3S)-N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.

Molecular Properties

Compound Name(3S)-N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
PubChem CID1095625
Molecular FormulaC19H19ClN2O5
Molecular Weight390.82 g/mol
Exact Mass390.10
IUPAC Name(3S)-N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESCc1cc(OCC(=O)NNC(=O)[C@@H]2COc3ccccc3O2)cc(C)c1Cl
InChIInChI=1S/C19H19ClN2O5/c1-11-7-13(8-12(2)18(11)20)25-10-17(23)21-22-19(24)16-9-26-14-5-3-4-6-15(14)27-16/h3-8,16H,9-10H2,1-2H3,(H,21,23)(H,22,24)/t16-/m0/s1
InChIKeyJKZGQSJVYQJOLQ-INIZCTEOSA-N
XLogP2.32
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.82
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-N'-[2-(4-chloro-2-methylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7729139
N'-[2-(4-chlorophenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2788339
(3S)-N'-[2-(3-methylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7728635
(3S)-N'-[2-(3-fluorophenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7719981
(3R)-N'-[2-(4-propanoylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7940711
(3R)-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 163542605
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3,4-dimethylbenzoate
CID 8708771
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 8982802
N'-(3-phenoxypropanoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 3619045
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2-(3-fluorophenoxy)acetate
CID 8913979
2-(4-bromo-3,5-dimethylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 100578615
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849410

Frequently Asked Questions

What is the IUPAC name of (3S)-N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The IUPAC name of (3S)-N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (CID 1095625) is (3S)-N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.
What is the SMILES notation for (3S)-N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The canonical SMILES for (3S)-N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is Cc1cc(OCC(=O)NNC(=O)[C@@H]2COc3ccccc3O2)cc(C)c1Cl.
What is the InChIKey of (3S)-N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The InChIKey is JKZGQSJVYQJOLQ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19ClN2O5/c1-11-7-13(8-12(2)18(11)20)25-10-17(23)21-22-19(24)16-9-26-14-5-3-4-6-15(14)27-16/h3-8,16H,9-10H2,1-2H3,(H,21,23)(H,22,24)/t16-/m0/s1.
What are the key properties of (3S)-N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
(3S)-N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide has a molecular weight of 390.82 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is sourced from PubChem (CID 1095625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).