[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 3-(3,4-dimethylphenyl)adamantane-1-carboxylate

C28H31FN2O4 — CID 4527526

IUPAC[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 3-(3,4-dimethylphenyl)adamantane-1-carboxylate
SMILESCc1ccc(C23CC4CC(CC(C(=O)OCC(=O)NNC(=O)c5ccccc5F)(C4)C2)C3)cc1C
InChIInChI=1S/C28H31FN2O4/c1-17-7-8-21(9-18(17)2)27-11-19-10-20(12-27)14-28(13-19,16-27)26(34)35-15-24(32)30-31-25(33)22-5-3-4-6-23(22)29/h3-9,19-20H,10-16H2,1-2H3,(H,30,32)(H,31,33)
InChIKeyGMLGZJRRIXNHGR-UHFFFAOYSA-N
MW478.56 g/mol
LogP4.28
Rot. Bonds5

About [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 3-(3,4-dimethylphenyl)adamantane-1-carboxylate

[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 3-(3,4-dimethylphenyl)adamantane-1-carboxylate (PubChem CID 4527526) has the molecular formula C28H31FN2O4 and a molecular weight of 478.56 g/mol. Its IUPAC name is [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 3-(3,4-dimethylphenyl)adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 3-(3,4-dimethylphenyl)adamantane-1-carboxylate
PubChem CID4527526
Molecular FormulaC28H31FN2O4
Molecular Weight478.56 g/mol
Exact Mass478.23
IUPAC Name[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 3-(3,4-dimethylphenyl)adamantane-1-carboxylate
SMILESCc1ccc(C23CC4CC(CC(C(=O)OCC(=O)NNC(=O)c5ccccc5F)(C4)C2)C3)cc1C
InChIInChI=1S/C28H31FN2O4/c1-17-7-8-21(9-18(17)2)27-11-19-10-20(12-27)14-28(13-19,16-27)26(34)35-15-24(32)30-31-25(33)22-5-3-4-6-23(22)29/h3-9,19-20H,10-16H2,1-2H3,(H,30,32)(H,31,33)
InChIKeyGMLGZJRRIXNHGR-UHFFFAOYSA-N
XLogP4.28
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 3-(3,4-dimethylphenyl)adamantane-1-carboxylate?
The IUPAC name of [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 3-(3,4-dimethylphenyl)adamantane-1-carboxylate (CID 4527526) is [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 3-(3,4-dimethylphenyl)adamantane-1-carboxylate.
What is the SMILES notation for [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 3-(3,4-dimethylphenyl)adamantane-1-carboxylate?
The canonical SMILES for [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 3-(3,4-dimethylphenyl)adamantane-1-carboxylate is Cc1ccc(C23CC4CC(CC(C(=O)OCC(=O)NNC(=O)c5ccccc5F)(C4)C2)C3)cc1C.
What is the InChIKey of [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 3-(3,4-dimethylphenyl)adamantane-1-carboxylate?
The InChIKey is GMLGZJRRIXNHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O4/c1-17-7-8-21(9-18(17)2)27-11-19-10-20(12-27)14-28(13-19,16-27)26(34)35-15-24(32)30-31-25(33)22-5-3-4-6-23(22)29/h3-9,19-20H,10-16H2,1-2H3,(H,30,32)(H,31,33).
What are the key properties of [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 3-(3,4-dimethylphenyl)adamantane-1-carboxylate?
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 3-(3,4-dimethylphenyl)adamantane-1-carboxylate has a molecular weight of 478.56 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 3-(3,4-dimethylphenyl)adamantane-1-carboxylate is sourced from PubChem (CID 4527526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).