[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-(hydroxymethyl)benzoate

C19H18N2O7 — CID 8524803

IUPAC[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-(hydroxymethyl)benzoate
SMILESO=C(COC(=O)c1ccc(CO)cc1)NNC(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C19H18N2O7/c22-9-12-5-7-13(8-6-12)19(25)27-11-17(23)20-21-18(24)16-10-26-14-3-1-2-4-15(14)28-16/h1-8,16,22H,9-11H2,(H,20,23)(H,21,24)/t16-/m1/s1
InChIKeyOPSWPXQPYWYQRW-MRXNPFEDSA-N
MW386.36 g/mol
LogP0.32
Rot. Bonds5

About [2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-(hydroxymethyl)benzoate

[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-(hydroxymethyl)benzoate (PubChem CID 8524803) has the molecular formula C19H18N2O7 and a molecular weight of 386.36 g/mol. Its IUPAC name is [2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-(hydroxymethyl)benzoate
PubChem CID8524803
Molecular FormulaC19H18N2O7
Molecular Weight386.36 g/mol
Exact Mass386.11
IUPAC Name[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-(hydroxymethyl)benzoate
SMILESO=C(COC(=O)c1ccc(CO)cc1)NNC(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C19H18N2O7/c22-9-12-5-7-13(8-6-12)19(25)27-11-17(23)20-21-18(24)16-10-26-14-3-1-2-4-15(14)28-16/h1-8,16,22H,9-11H2,(H,20,23)(H,21,24)/t16-/m1/s1
InChIKeyOPSWPXQPYWYQRW-MRXNPFEDSA-N
XLogP0.32
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 ≤ 50.32
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] 4-fluorobenzoate
CID 7789290
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-methoxybenzoate
CID 7861688
[2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 4-cyanobenzoate
CID 55313796
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3,4-dimethylbenzoate
CID 8708771
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-chlorobenzoate
CID 7838568
[2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 3-methoxybenzoate
CID 55313900
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2-(4-hydroxyphenyl)acetate
CID 8672108
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8747314
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-acetamidobenzoate
CID 8820968
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] thiophene-2-carboxylate
CID 8630903
[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] 3-methylbut-2-enoate
CID 8759309

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The IUPAC name of [2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-(hydroxymethyl)benzoate (CID 8524803) is [2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-(hydroxymethyl)benzoate.
What is the SMILES notation for [2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The canonical SMILES for [2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-(hydroxymethyl)benzoate is O=C(COC(=O)c1ccc(CO)cc1)NNC(=O)[C@H]1COc2ccccc2O1.
What is the InChIKey of [2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The InChIKey is OPSWPXQPYWYQRW-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H18N2O7/c22-9-12-5-7-13(8-6-12)19(25)27-11-17(23)20-21-18(24)16-10-26-14-3-1-2-4-15(14)28-16/h1-8,16,22H,9-11H2,(H,20,23)(H,21,24)/t16-/m1/s1.
What are the key properties of [2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-(hydroxymethyl)benzoate?
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-(hydroxymethyl)benzoate has a molecular weight of 386.36 g/mol, XLogP of 0.32, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-(hydroxymethyl)benzoate is sourced from PubChem (CID 8524803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).