[(Z)-1-phenylhex-4-ynylideneamino] acetate

C14H15NO2 — CID 177440442

IUPAC[(Z)-1-phenylhex-4-ynylideneamino] acetate
SMILESCC#CCC/C(=N/OC(C)=O)c1ccccc1
InChIInChI=1S/C14H15NO2/c1-3-4-6-11-14(15-17-12(2)16)13-9-7-5-8-10-13/h5,7-10H,6,11H2,1-2H3/b15-14-
InChIKeyXCSQAWFKFSYQRS-PFONDFGASA-N
MW229.28 g/mol
LogP2.76
Rot. Bonds4

About [(Z)-1-phenylhex-4-ynylideneamino] acetate

[(Z)-1-phenylhex-4-ynylideneamino] acetate (PubChem CID 177440442) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is [(Z)-1-phenylhex-4-ynylideneamino] acetate.

Molecular Properties

Compound Name[(Z)-1-phenylhex-4-ynylideneamino] acetate
PubChem CID177440442
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name[(Z)-1-phenylhex-4-ynylideneamino] acetate
SMILESCC#CCC/C(=N/OC(C)=O)c1ccccc1
InChIInChI=1S/C14H15NO2/c1-3-4-6-11-14(15-17-12(2)16)13-9-7-5-8-10-13/h5,7-10H,6,11H2,1-2H3/b15-14-
InChIKeyXCSQAWFKFSYQRS-PFONDFGASA-N
XLogP2.76
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-[(5Z)-5-acetyloxyimino-5-phenylpentan-2-ylidene]amino] acetate
CID 87328863
[(2-bromo-1-phenylethylidene)amino] acetate
CID 86233217
[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]hex-4-ynylideneamino] acetate
CID 58122004
[(E)-1-phenylethylideneamino] acetate
CID 5392489
1-hydroxy-1-phenylhept-5-yn-2-one
CID 22013177
[(5-oxo-5-phenylpentan-2-ylidene)amino] acetate
CID 173378675
[(E)-1-phenylbutylideneamino] 2-methoxy-2-methylpropanoate
CID 88591576
[1-(4-methylsulfanylphenyl)butylideneamino] acetate
CID 87133391
[[1-oxo-6-phenyl-1-(4-phenylsulfanylphenyl)hex-5-yn-2-ylidene]amino] acetate
CID 123737509
(Z)-N,N'-dimethoxy-1,4-diphenylbutane-1,4-diimine
CID 87328023
1-phenoxyoct-6-yn-3-one
CID 104803011
[(E)-(2,2,5-trimethyl-1-phenylhex-4-enylidene)amino] acetate
CID 135073334

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-phenylhex-4-ynylideneamino] acetate?
The IUPAC name of [(Z)-1-phenylhex-4-ynylideneamino] acetate (CID 177440442) is [(Z)-1-phenylhex-4-ynylideneamino] acetate.
What is the SMILES notation for [(Z)-1-phenylhex-4-ynylideneamino] acetate?
The canonical SMILES for [(Z)-1-phenylhex-4-ynylideneamino] acetate is CC#CCC/C(=N/OC(C)=O)c1ccccc1.
What is the InChIKey of [(Z)-1-phenylhex-4-ynylideneamino] acetate?
The InChIKey is XCSQAWFKFSYQRS-PFONDFGASA-N. The full InChI is InChI=1S/C14H15NO2/c1-3-4-6-11-14(15-17-12(2)16)13-9-7-5-8-10-13/h5,7-10H,6,11H2,1-2H3/b15-14-.
What are the key properties of [(Z)-1-phenylhex-4-ynylideneamino] acetate?
[(Z)-1-phenylhex-4-ynylideneamino] acetate has a molecular weight of 229.28 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-phenylhex-4-ynylideneamino] acetate is sourced from PubChem (CID 177440442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).