7-chloro-N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]-1,3-benzodioxole-5-carbohydrazide

C19H19ClN2O6 — CID 9428469

IUPAC7-chloro-N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]-1,3-benzodioxole-5-carbohydrazide
SMILESCCOc1ccc(O[C@@H](C)C(=O)NNC(=O)c2cc(Cl)c3c(c2)OCO3)cc1
InChIInChI=1S/C19H19ClN2O6/c1-3-25-13-4-6-14(7-5-13)28-11(2)18(23)21-22-19(24)12-8-15(20)17-16(9-12)26-10-27-17/h4-9,11H,3,10H2,1-2H3,(H,21,23)(H,22,24)/t11-/m0/s1
InChIKeyUEQOBJVTAQCUIU-NSHDSACASA-N
MW406.82 g/mol
LogP2.70
Rot. Bonds6

About 7-chloro-N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]-1,3-benzodioxole-5-carbohydrazide

7-chloro-N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]-1,3-benzodioxole-5-carbohydrazide (PubChem CID 9428469) has the molecular formula C19H19ClN2O6 and a molecular weight of 406.82 g/mol. Its IUPAC name is 7-chloro-N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]-1,3-benzodioxole-5-carbohydrazide.

Molecular Properties

Compound Name7-chloro-N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]-1,3-benzodioxole-5-carbohydrazide
PubChem CID9428469
Molecular FormulaC19H19ClN2O6
Molecular Weight406.82 g/mol
Exact Mass406.09
IUPAC Name7-chloro-N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]-1,3-benzodioxole-5-carbohydrazide
SMILESCCOc1ccc(O[C@@H](C)C(=O)NNC(=O)c2cc(Cl)c3c(c2)OCO3)cc1
InChIInChI=1S/C19H19ClN2O6/c1-3-25-13-4-6-14(7-5-13)28-11(2)18(23)21-22-19(24)12-8-15(20)17-16(9-12)26-10-27-17/h4-9,11H,3,10H2,1-2H3,(H,21,23)(H,22,24)/t11-/m0/s1
InChIKeyUEQOBJVTAQCUIU-NSHDSACASA-N
XLogP2.70
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.82
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2R)-2-(4-ethoxyphenoxy)propanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9343683
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 9060769
3,4-diethoxy-N'-[2-(4-ethoxyphenoxy)propanoyl]benzohydrazide
CID 43003826
7-chloro-N'-[2-(4-fluorophenoxy)acetyl]-1,3-benzodioxole-5-carbohydrazide
CID 9428453
5-chloro-N'-[2-(4-ethoxyphenoxy)propanoyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carbohydrazide
CID 46490672
methyl 4-[[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]carbamoyl]benzoate
CID 9343601
N'-[2-(4-fluorophenoxy)propanoyl]-1,3-benzodioxole-5-carbohydrazide
CID 4682218
5-chloro-N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]-2-fluorobenzohydrazide
CID 9088683
N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]-4-methylsulfanylbenzohydrazide
CID 8573954
7-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 24564349
N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]-3-methoxy-4-methylbenzohydrazide
CID 9088677
N'-[2-(4-ethoxyphenoxy)propanoyl]-3-fluoro-4-methylbenzohydrazide
CID 24503076

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]-1,3-benzodioxole-5-carbohydrazide?
The IUPAC name of 7-chloro-N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]-1,3-benzodioxole-5-carbohydrazide (CID 9428469) is 7-chloro-N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]-1,3-benzodioxole-5-carbohydrazide.
What is the SMILES notation for 7-chloro-N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]-1,3-benzodioxole-5-carbohydrazide?
The canonical SMILES for 7-chloro-N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]-1,3-benzodioxole-5-carbohydrazide is CCOc1ccc(O[C@@H](C)C(=O)NNC(=O)c2cc(Cl)c3c(c2)OCO3)cc1.
What is the InChIKey of 7-chloro-N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]-1,3-benzodioxole-5-carbohydrazide?
The InChIKey is UEQOBJVTAQCUIU-NSHDSACASA-N. The full InChI is InChI=1S/C19H19ClN2O6/c1-3-25-13-4-6-14(7-5-13)28-11(2)18(23)21-22-19(24)12-8-15(20)17-16(9-12)26-10-27-17/h4-9,11H,3,10H2,1-2H3,(H,21,23)(H,22,24)/t11-/m0/s1.
What are the key properties of 7-chloro-N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]-1,3-benzodioxole-5-carbohydrazide?
7-chloro-N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]-1,3-benzodioxole-5-carbohydrazide has a molecular weight of 406.82 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]-1,3-benzodioxole-5-carbohydrazide is sourced from PubChem (CID 9428469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).