7-(4-cyclohexa-1,5-dien-3-yn-1-ylphenoxy)-N-hydroxyheptanamide

C19H21NO3 — CID 142086769

IUPAC7-(4-cyclohexa-1,5-dien-3-yn-1-ylphenoxy)-N-hydroxyheptanamide
SMILESO=C(CCCCCCOc1ccc(-c2cc#ccc2)cc1)NO
InChIInChI=1S/C19H21NO3/c21-19(20-22)10-6-1-2-7-15-23-18-13-11-17(12-14-18)16-8-4-3-5-9-16/h4,8-9,11-14,22H,1-2,6-7,10,15H2,(H,20,21)
InChIKeyRLPMSVSFFKLIFV-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.79
Rot. Bonds9

About 7-(4-cyclohexa-1,5-dien-3-yn-1-ylphenoxy)-N-hydroxyheptanamide

7-(4-cyclohexa-1,5-dien-3-yn-1-ylphenoxy)-N-hydroxyheptanamide (PubChem CID 142086769) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 7-(4-cyclohexa-1,5-dien-3-yn-1-ylphenoxy)-N-hydroxyheptanamide.

Molecular Properties

Compound Name7-(4-cyclohexa-1,5-dien-3-yn-1-ylphenoxy)-N-hydroxyheptanamide
PubChem CID142086769
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name7-(4-cyclohexa-1,5-dien-3-yn-1-ylphenoxy)-N-hydroxyheptanamide
SMILESO=C(CCCCCCOc1ccc(-c2cc#ccc2)cc1)NO
InChIInChI=1S/C19H21NO3/c21-19(20-22)10-6-1-2-7-15-23-18-13-11-17(12-14-18)16-8-4-3-5-9-16/h4,8-9,11-14,22H,1-2,6-7,10,15H2,(H,20,21)
InChIKeyRLPMSVSFFKLIFV-UHFFFAOYSA-N
XLogP3.79
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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 7-(4-cyclohexa-1,5-dien-3-yn-1-ylphenoxy)-N-hydroxyheptanamide?
The IUPAC name of 7-(4-cyclohexa-1,5-dien-3-yn-1-ylphenoxy)-N-hydroxyheptanamide (CID 142086769) is 7-(4-cyclohexa-1,5-dien-3-yn-1-ylphenoxy)-N-hydroxyheptanamide.
What is the SMILES notation for 7-(4-cyclohexa-1,5-dien-3-yn-1-ylphenoxy)-N-hydroxyheptanamide?
The canonical SMILES for 7-(4-cyclohexa-1,5-dien-3-yn-1-ylphenoxy)-N-hydroxyheptanamide is O=C(CCCCCCOc1ccc(-c2cc#ccc2)cc1)NO.
What is the InChIKey of 7-(4-cyclohexa-1,5-dien-3-yn-1-ylphenoxy)-N-hydroxyheptanamide?
The InChIKey is RLPMSVSFFKLIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c21-19(20-22)10-6-1-2-7-15-23-18-13-11-17(12-14-18)16-8-4-3-5-9-16/h4,8-9,11-14,22H,1-2,6-7,10,15H2,(H,20,21).
What are the key properties of 7-(4-cyclohexa-1,5-dien-3-yn-1-ylphenoxy)-N-hydroxyheptanamide?
7-(4-cyclohexa-1,5-dien-3-yn-1-ylphenoxy)-N-hydroxyheptanamide has a molecular weight of 311.38 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-cyclohexa-1,5-dien-3-yn-1-ylphenoxy)-N-hydroxyheptanamide is sourced from PubChem (CID 142086769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).