[2-acetamido-2-(acetyloxymethyl)-4-[4-[4-[(Z)-hydroxyiminomethyl]phenyl]phenyl]butyl] acetate

C24H28N2O6 — CID 87830965

IUPAC[2-acetamido-2-(acetyloxymethyl)-4-[4-[4-[(Z)-hydroxyiminomethyl]phenyl]phenyl]butyl] acetate
SMILESCC(=O)NC(CCc1ccc(-c2ccc(/C=N\O)cc2)cc1)(COC(C)=O)COC(C)=O
InChIInChI=1S/C24H28N2O6/c1-17(27)26-24(15-31-18(2)28,16-32-19(3)29)13-12-20-4-8-22(9-5-20)23-10-6-21(7-11-23)14-25-30/h4-11,14,30H,12-13,15-16H2,1-3H3,(H,26,27)/b25-14-
InChIKeyCVAYKIJQGJUKRK-QFEZKATASA-N
MW440.50 g/mol
LogP3.10
Rot. Bonds10

About [2-acetamido-2-(acetyloxymethyl)-4-[4-[4-[(Z)-hydroxyiminomethyl]phenyl]phenyl]butyl] acetate

[2-acetamido-2-(acetyloxymethyl)-4-[4-[4-[(Z)-hydroxyiminomethyl]phenyl]phenyl]butyl] acetate (PubChem CID 87830965) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is [2-acetamido-2-(acetyloxymethyl)-4-[4-[4-[(Z)-hydroxyiminomethyl]phenyl]phenyl]butyl] acetate.

Molecular Properties

Compound Name[2-acetamido-2-(acetyloxymethyl)-4-[4-[4-[(Z)-hydroxyiminomethyl]phenyl]phenyl]butyl] acetate
PubChem CID87830965
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Name[2-acetamido-2-(acetyloxymethyl)-4-[4-[4-[(Z)-hydroxyiminomethyl]phenyl]phenyl]butyl] acetate
SMILESCC(=O)NC(CCc1ccc(-c2ccc(/C=N\O)cc2)cc1)(COC(C)=O)COC(C)=O
InChIInChI=1S/C24H28N2O6/c1-17(27)26-24(15-31-18(2)28,16-32-19(3)29)13-12-20-4-8-22(9-5-20)23-10-6-21(7-11-23)14-25-30/h4-11,14,30H,12-13,15-16H2,1-3H3,(H,26,27)/b25-14-
InChIKeyCVAYKIJQGJUKRK-QFEZKATASA-N
XLogP3.10
TPSA114.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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-acetamido-2-(acetyloxymethyl)-4-[4-[4-[(Z)-hydroxyiminomethyl]phenyl]phenyl]butyl] acetate?
The IUPAC name of [2-acetamido-2-(acetyloxymethyl)-4-[4-[4-[(Z)-hydroxyiminomethyl]phenyl]phenyl]butyl] acetate (CID 87830965) is [2-acetamido-2-(acetyloxymethyl)-4-[4-[4-[(Z)-hydroxyiminomethyl]phenyl]phenyl]butyl] acetate.
What is the SMILES notation for [2-acetamido-2-(acetyloxymethyl)-4-[4-[4-[(Z)-hydroxyiminomethyl]phenyl]phenyl]butyl] acetate?
The canonical SMILES for [2-acetamido-2-(acetyloxymethyl)-4-[4-[4-[(Z)-hydroxyiminomethyl]phenyl]phenyl]butyl] acetate is CC(=O)NC(CCc1ccc(-c2ccc(/C=N\O)cc2)cc1)(COC(C)=O)COC(C)=O.
What is the InChIKey of [2-acetamido-2-(acetyloxymethyl)-4-[4-[4-[(Z)-hydroxyiminomethyl]phenyl]phenyl]butyl] acetate?
The InChIKey is CVAYKIJQGJUKRK-QFEZKATASA-N. The full InChI is InChI=1S/C24H28N2O6/c1-17(27)26-24(15-31-18(2)28,16-32-19(3)29)13-12-20-4-8-22(9-5-20)23-10-6-21(7-11-23)14-25-30/h4-11,14,30H,12-13,15-16H2,1-3H3,(H,26,27)/b25-14-.
What are the key properties of [2-acetamido-2-(acetyloxymethyl)-4-[4-[4-[(Z)-hydroxyiminomethyl]phenyl]phenyl]butyl] acetate?
[2-acetamido-2-(acetyloxymethyl)-4-[4-[4-[(Z)-hydroxyiminomethyl]phenyl]phenyl]butyl] acetate has a molecular weight of 440.50 g/mol, XLogP of 3.10, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetamido-2-(acetyloxymethyl)-4-[4-[4-[(Z)-hydroxyiminomethyl]phenyl]phenyl]butyl] acetate is sourced from PubChem (CID 87830965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).