[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate

C21H21N3O8 — CID 27705765

IUPAC[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESCOc1ccc(C(=O)NNC(=O)COC(=O)CCn2c(=O)oc3ccccc32)cc1OC
InChIInChI=1S/C21H21N3O8/c1-29-16-8-7-13(11-17(16)30-2)20(27)23-22-18(25)12-31-19(26)9-10-24-14-5-3-4-6-15(14)32-21(24)28/h3-8,11H,9-10,12H2,1-2H3,(H,22,25)(H,23,27)
InChIKeySZLUZRGROVEFRR-UHFFFAOYSA-N
MW443.41 g/mol
LogP1.01
Rot. Bonds8

About [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate

[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate (PubChem CID 27705765) has the molecular formula C21H21N3O8 and a molecular weight of 443.41 g/mol. Its IUPAC name is [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate.

Molecular Properties

Compound Name[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
PubChem CID27705765
Molecular FormulaC21H21N3O8
Molecular Weight443.41 g/mol
Exact Mass443.13
IUPAC Name[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESCOc1ccc(C(=O)NNC(=O)COC(=O)CCn2c(=O)oc3ccccc32)cc1OC
InChIInChI=1S/C21H21N3O8/c1-29-16-8-7-13(11-17(16)30-2)20(27)23-22-18(25)12-31-19(26)9-10-24-14-5-3-4-6-15(14)32-21(24)28/h3-8,11H,9-10,12H2,1-2H3,(H,22,25)(H,23,27)
InChIKeySZLUZRGROVEFRR-UHFFFAOYSA-N
XLogP1.01
TPSA138.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.41
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8726210
[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8645933
(2-benzamido-2-oxoethyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727468
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8646040
4-ethyl-N'-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]benzohydrazide
CID 134049177
[2-(2-ethylanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727943
[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 46819821
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383564
[2-(3-chloroanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8725899
[2-(3,4-dichlorophenyl)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9380892
[2-(4-bromoanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 27705615
N'-[2-(2,5-dimethylphenoxy)acetyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanehydrazide
CID 30707470

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The IUPAC name of [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate (CID 27705765) is [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate.
What is the SMILES notation for [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The canonical SMILES for [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate is COc1ccc(C(=O)NNC(=O)COC(=O)CCn2c(=O)oc3ccccc32)cc1OC.
What is the InChIKey of [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The InChIKey is SZLUZRGROVEFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O8/c1-29-16-8-7-13(11-17(16)30-2)20(27)23-22-18(25)12-31-19(26)9-10-24-14-5-3-4-6-15(14)32-21(24)28/h3-8,11H,9-10,12H2,1-2H3,(H,22,25)(H,23,27).
What are the key properties of [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate has a molecular weight of 443.41 g/mol, XLogP of 1.01, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate is sourced from PubChem (CID 27705765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).