[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2-(4-hydroxyphenyl)acetate

C19H18N2O7 — CID 8672108

IUPAC[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2-(4-hydroxyphenyl)acetate
SMILESO=C(COC(=O)Cc1ccc(O)cc1)NNC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C19H18N2O7/c22-13-7-5-12(6-8-13)9-18(24)27-11-17(23)20-21-19(25)16-10-26-14-3-1-2-4-15(14)28-16/h1-8,16,22H,9-11H2,(H,20,23)(H,21,25)/t16-/m0/s1
InChIKeyZICMGLWFZNVDKR-INIZCTEOSA-N
MW386.36 g/mol
LogP0.47
Rot. Bonds5

About [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2-(4-hydroxyphenyl)acetate

[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2-(4-hydroxyphenyl)acetate (PubChem CID 8672108) has the molecular formula C19H18N2O7 and a molecular weight of 386.36 g/mol. Its IUPAC name is [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2-(4-hydroxyphenyl)acetate.

Molecular Properties

Compound Name[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2-(4-hydroxyphenyl)acetate
PubChem CID8672108
Molecular FormulaC19H18N2O7
Molecular Weight386.36 g/mol
Exact Mass386.11
IUPAC Name[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2-(4-hydroxyphenyl)acetate
SMILESO=C(COC(=O)Cc1ccc(O)cc1)NNC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C19H18N2O7/c22-13-7-5-12(6-8-13)9-18(24)27-11-17(23)20-21-19(25)16-10-26-14-3-1-2-4-15(14)28-16/h1-8,16,22H,9-11H2,(H,20,23)(H,21,25)/t16-/m0/s1
InChIKeyZICMGLWFZNVDKR-INIZCTEOSA-N
XLogP0.47
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 8982802
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2-(3-methoxyphenyl)acetate
CID 8792495
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667471
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667472
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8524803
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-thiophen-3-ylpropanoate
CID 8655314
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-methylbut-2-enoate
CID 8759309
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-fluorobenzoate
CID 7789290
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2-(3-fluorophenoxy)acetate
CID 8913979
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 8762962
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] thiophene-2-carboxylate
CID 8630903

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2-(4-hydroxyphenyl)acetate?
The IUPAC name of [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2-(4-hydroxyphenyl)acetate (CID 8672108) is [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2-(4-hydroxyphenyl)acetate.
What is the SMILES notation for [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2-(4-hydroxyphenyl)acetate?
The canonical SMILES for [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2-(4-hydroxyphenyl)acetate is O=C(COC(=O)Cc1ccc(O)cc1)NNC(=O)[C@@H]1COc2ccccc2O1.
What is the InChIKey of [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2-(4-hydroxyphenyl)acetate?
The InChIKey is ZICMGLWFZNVDKR-INIZCTEOSA-N. The full InChI is InChI=1S/C19H18N2O7/c22-13-7-5-12(6-8-13)9-18(24)27-11-17(23)20-21-19(25)16-10-26-14-3-1-2-4-15(14)28-16/h1-8,16,22H,9-11H2,(H,20,23)(H,21,25)/t16-/m0/s1.
What are the key properties of [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2-(4-hydroxyphenyl)acetate?
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2-(4-hydroxyphenyl)acetate has a molecular weight of 386.36 g/mol, XLogP of 0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2-(4-hydroxyphenyl)acetate is sourced from PubChem (CID 8672108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).