[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate

C20H21N3O8 — CID 24981660

IUPAC[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
SMILESCOc1ccc(OCCCC(=O)OCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H21N3O8/c1-29-16-8-10-17(11-9-16)30-12-2-3-19(25)31-13-18(24)21-22-20(26)14-4-6-15(7-5-14)23(27)28/h4-11H,2-3,12-13H2,1H3,(H,21,24)(H,22,26)
InChIKeyPFQDSQCUQIXNIZ-UHFFFAOYSA-N
MW431.40 g/mol
LogP1.77
Rot. Bonds10

About [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate

[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate (PubChem CID 24981660) has the molecular formula C20H21N3O8 and a molecular weight of 431.40 g/mol. Its IUPAC name is [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate.

Molecular Properties

Compound Name[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
PubChem CID24981660
Molecular FormulaC20H21N3O8
Molecular Weight431.40 g/mol
Exact Mass431.13
IUPAC Name[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
SMILESCOc1ccc(OCCCC(=O)OCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H21N3O8/c1-29-16-8-10-17(11-9-16)30-12-2-3-19(25)31-13-18(24)21-22-20(26)14-4-6-15(7-5-14)23(27)28/h4-11H,2-3,12-13H2,1H3,(H,21,24)(H,22,26)
InChIKeyPFQDSQCUQIXNIZ-UHFFFAOYSA-N
XLogP1.77
TPSA146.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate?
The IUPAC name of [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate (CID 24981660) is [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate.
What is the SMILES notation for [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate?
The canonical SMILES for [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate is COc1ccc(OCCCC(=O)OCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate?
The InChIKey is PFQDSQCUQIXNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O8/c1-29-16-8-10-17(11-9-16)30-12-2-3-19(25)31-13-18(24)21-22-20(26)14-4-6-15(7-5-14)23(27)28/h4-11H,2-3,12-13H2,1H3,(H,21,24)(H,22,26).
What are the key properties of [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate?
[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate has a molecular weight of 431.40 g/mol, XLogP of 1.77, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate is sourced from PubChem (CID 24981660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).