4-oxo-4-[1-(pentanoylamino)-4-phenylcyclohexa-2,5-dien-1-yl]butanoic acid

C21H25NO4 — CID 68965930

IUPAC4-oxo-4-[1-(pentanoylamino)-4-phenylcyclohexa-2,5-dien-1-yl]butanoic acid
SMILESCCCCC(=O)NC1(C(=O)CCC(=O)O)C=CC(c2ccccc2)C=C1
InChIInChI=1S/C21H25NO4/c1-2-3-9-19(24)22-21(18(23)10-11-20(25)26)14-12-17(13-15-21)16-7-5-4-6-8-16/h4-8,12-15,17H,2-3,9-11H2,1H3,(H,22,24)(H,25,26)
InChIKeyXBOVZIPZKCZYPM-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.38
Rot. Bonds9

About 4-oxo-4-[1-(pentanoylamino)-4-phenylcyclohexa-2,5-dien-1-yl]butanoic acid

4-oxo-4-[1-(pentanoylamino)-4-phenylcyclohexa-2,5-dien-1-yl]butanoic acid (PubChem CID 68965930) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 4-oxo-4-[1-(pentanoylamino)-4-phenylcyclohexa-2,5-dien-1-yl]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[1-(pentanoylamino)-4-phenylcyclohexa-2,5-dien-1-yl]butanoic acid
PubChem CID68965930
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name4-oxo-4-[1-(pentanoylamino)-4-phenylcyclohexa-2,5-dien-1-yl]butanoic acid
SMILESCCCCC(=O)NC1(C(=O)CCC(=O)O)C=CC(c2ccccc2)C=C1
InChIInChI=1S/C21H25NO4/c1-2-3-9-19(24)22-21(18(23)10-11-20(25)26)14-12-17(13-15-21)16-7-5-4-6-8-16/h4-8,12-15,17H,2-3,9-11H2,1H3,(H,22,24)(H,25,26)
InChIKeyXBOVZIPZKCZYPM-UHFFFAOYSA-N
XLogP3.38
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[1-(pentanoylamino)-4-phenylcyclohexa-2,5-dien-1-yl]butanoic acid?
The IUPAC name of 4-oxo-4-[1-(pentanoylamino)-4-phenylcyclohexa-2,5-dien-1-yl]butanoic acid (CID 68965930) is 4-oxo-4-[1-(pentanoylamino)-4-phenylcyclohexa-2,5-dien-1-yl]butanoic acid.
What is the SMILES notation for 4-oxo-4-[1-(pentanoylamino)-4-phenylcyclohexa-2,5-dien-1-yl]butanoic acid?
The canonical SMILES for 4-oxo-4-[1-(pentanoylamino)-4-phenylcyclohexa-2,5-dien-1-yl]butanoic acid is CCCCC(=O)NC1(C(=O)CCC(=O)O)C=CC(c2ccccc2)C=C1.
What is the InChIKey of 4-oxo-4-[1-(pentanoylamino)-4-phenylcyclohexa-2,5-dien-1-yl]butanoic acid?
The InChIKey is XBOVZIPZKCZYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-2-3-9-19(24)22-21(18(23)10-11-20(25)26)14-12-17(13-15-21)16-7-5-4-6-8-16/h4-8,12-15,17H,2-3,9-11H2,1H3,(H,22,24)(H,25,26).
What are the key properties of 4-oxo-4-[1-(pentanoylamino)-4-phenylcyclohexa-2,5-dien-1-yl]butanoic acid?
4-oxo-4-[1-(pentanoylamino)-4-phenylcyclohexa-2,5-dien-1-yl]butanoic acid has a molecular weight of 355.43 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[1-(pentanoylamino)-4-phenylcyclohexa-2,5-dien-1-yl]butanoic acid is sourced from PubChem (CID 68965930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).