(3R)-N'-[2-(4-chloro-2-methylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

C18H17ClN2O5 — CID 7729139

IUPAC(3R)-N'-[2-(4-chloro-2-methylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESCc1cc(Cl)ccc1OCC(=O)NNC(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C18H17ClN2O5/c1-11-8-12(19)6-7-13(11)25-10-17(22)20-21-18(23)16-9-24-14-4-2-3-5-15(14)26-16/h2-8,16H,9-10H2,1H3,(H,20,22)(H,21,23)/t16-/m1/s1
InChIKeyGOZUVIYYJUDWGY-MRXNPFEDSA-N
MW376.80 g/mol
LogP2.01
Rot. Bonds4

About (3R)-N'-[2-(4-chloro-2-methylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

(3R)-N'-[2-(4-chloro-2-methylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (PubChem CID 7729139) has the molecular formula C18H17ClN2O5 and a molecular weight of 376.80 g/mol. Its IUPAC name is (3R)-N'-[2-(4-chloro-2-methylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.

Molecular Properties

Compound Name(3R)-N'-[2-(4-chloro-2-methylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
PubChem CID7729139
Molecular FormulaC18H17ClN2O5
Molecular Weight376.80 g/mol
Exact Mass376.08
IUPAC Name(3R)-N'-[2-(4-chloro-2-methylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESCc1cc(Cl)ccc1OCC(=O)NNC(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C18H17ClN2O5/c1-11-8-12(19)6-7-13(11)25-10-17(22)20-21-18(23)16-9-24-14-4-2-3-5-15(14)26-16/h2-8,16H,9-10H2,1H3,(H,20,22)(H,21,23)/t16-/m1/s1
InChIKeyGOZUVIYYJUDWGY-MRXNPFEDSA-N
XLogP2.01
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 52.01
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

(3S)-N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 1095625
N'-[2-(4-chlorophenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2788339
2-(4-chloro-2-methylphenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 2079986
(2R)-N'-[2-(4-chloro-2-methylphenoxy)acetyl]oxolane-2-carbohydrazide
CID 774185
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-chlorobenzoate
CID 7838568
[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
(3R)-N'-[2-(4-propanoylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7940711
2-(4-chloro-2-methylphenoxy)-N'-[2-(2-methoxyphenoxy)acetyl]acetohydrazide
CID 2545386
N'-[2-(4-chloro-2-methylphenoxy)acetyl]butanehydrazide
CID 3250924
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614759
N'-(3-methoxy-4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 46671173

Frequently Asked Questions

What is the IUPAC name of (3R)-N'-[2-(4-chloro-2-methylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The IUPAC name of (3R)-N'-[2-(4-chloro-2-methylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (CID 7729139) is (3R)-N'-[2-(4-chloro-2-methylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.
What is the SMILES notation for (3R)-N'-[2-(4-chloro-2-methylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The canonical SMILES for (3R)-N'-[2-(4-chloro-2-methylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is Cc1cc(Cl)ccc1OCC(=O)NNC(=O)[C@H]1COc2ccccc2O1.
What is the InChIKey of (3R)-N'-[2-(4-chloro-2-methylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The InChIKey is GOZUVIYYJUDWGY-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H17ClN2O5/c1-11-8-12(19)6-7-13(11)25-10-17(22)20-21-18(23)16-9-24-14-4-2-3-5-15(14)26-16/h2-8,16H,9-10H2,1H3,(H,20,22)(H,21,23)/t16-/m1/s1.
What are the key properties of (3R)-N'-[2-(4-chloro-2-methylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
(3R)-N'-[2-(4-chloro-2-methylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide has a molecular weight of 376.80 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N'-[2-(4-chloro-2-methylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is sourced from PubChem (CID 7729139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).