4-(2-formylphenyl)but-3-yn-2-yl acetate;4-[2-[(E)-hydroxyiminomethyl]phenyl]but-3-yn-2-yl acetate

C26H25NO6 — CID 172952429

IUPAC4-(2-formylphenyl)but-3-yn-2-yl acetate;4-[2-[(E)-hydroxyiminomethyl]phenyl]but-3-yn-2-yl acetate
SMILESCC(=O)OC(C)C#Cc1ccccc1/C=N/O.CC(=O)OC(C)C#Cc1ccccc1C=O
InChIInChI=1S/C13H13NO3.C13H12O3/c1-10(17-11(2)15)7-8-12-5-3-4-6-13(12)9-14-16;1-10(16-11(2)15)7-8-12-5-3-4-6-13(12)9-14/h3-6,9-10,16H,1-2H3;3-6,9-10H,1-2H3/b14-9+;
InChIKeyKKMZPUUDJWBFIP-KYIGKLDSSA-N
MW447.49 g/mol
LogP3.60
Rot. Bonds4

About 4-(2-formylphenyl)but-3-yn-2-yl acetate;4-[2-[(E)-hydroxyiminomethyl]phenyl]but-3-yn-2-yl acetate

4-(2-formylphenyl)but-3-yn-2-yl acetate;4-[2-[(E)-hydroxyiminomethyl]phenyl]but-3-yn-2-yl acetate (PubChem CID 172952429) has the molecular formula C26H25NO6 and a molecular weight of 447.49 g/mol. Its IUPAC name is 4-(2-formylphenyl)but-3-yn-2-yl acetate;4-[2-[(E)-hydroxyiminomethyl]phenyl]but-3-yn-2-yl acetate.

Molecular Properties

Compound Name4-(2-formylphenyl)but-3-yn-2-yl acetate;4-[2-[(E)-hydroxyiminomethyl]phenyl]but-3-yn-2-yl acetate
PubChem CID172952429
Molecular FormulaC26H25NO6
Molecular Weight447.49 g/mol
Exact Mass447.17
IUPAC Name4-(2-formylphenyl)but-3-yn-2-yl acetate;4-[2-[(E)-hydroxyiminomethyl]phenyl]but-3-yn-2-yl acetate
SMILESCC(=O)OC(C)C#Cc1ccccc1/C=N/O.CC(=O)OC(C)C#Cc1ccccc1C=O
InChIInChI=1S/C13H13NO3.C13H12O3/c1-10(17-11(2)15)7-8-12-5-3-4-6-13(12)9-14-16;1-10(16-11(2)15)7-8-12-5-3-4-6-13(12)9-14/h3-6,9-10,16H,1-2H3;3-6,9-10H,1-2H3/b14-9+;
InChIKeyKKMZPUUDJWBFIP-KYIGKLDSSA-N
XLogP3.60
TPSA102.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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

1-[2-[(E)-hydroxyiminomethyl]phenyl]ethyl acetate
CID 87619875
methyl 4-[2-(hydroxyiminomethyl)phenyl]but-3-ynoate
CID 170469561
[4-(2-formylphenyl)-2-methylbut-3-yn-2-yl] acetate
CID 102032203
(NE)-N-[[2-(1-methoxyethyl)phenyl]methylidene]hydroxylamine
CID 20711802
[1-(2-formylphenyl)-2-nitropropyl] acetate
CID 11572371
2-[2-(2-methoxyphenyl)ethynyl]benzaldehyde
CID 25215814
[(2S)-5-oxo-5-(N-phenylanilino)pent-3-yn-2-yl] acetate
CID 58683376
4-methylnaphthalene-1-carbaldehyde;(NE)-N-[(4-methylnaphthalen-1-yl)methylidene]hydroxylamine
CID 158869252
(NE)-N-[(2-prop-1-en-2-ylphenyl)methylidene]hydroxylamine
CID 23635566
2-(3-oxobutan-2-yloxy)benzaldehyde
CID 23468859
[(E,2R)-5-methyl-4-phenylhex-3-en-2-yl] acetate
CID 11481678
(2S,3R)-3-acetyloxy-2-benzoyloxybutanoic acid
CID 132579135

Frequently Asked Questions

What is the IUPAC name of 4-(2-formylphenyl)but-3-yn-2-yl acetate;4-[2-[(E)-hydroxyiminomethyl]phenyl]but-3-yn-2-yl acetate?
The IUPAC name of 4-(2-formylphenyl)but-3-yn-2-yl acetate;4-[2-[(E)-hydroxyiminomethyl]phenyl]but-3-yn-2-yl acetate (CID 172952429) is 4-(2-formylphenyl)but-3-yn-2-yl acetate;4-[2-[(E)-hydroxyiminomethyl]phenyl]but-3-yn-2-yl acetate.
What is the SMILES notation for 4-(2-formylphenyl)but-3-yn-2-yl acetate;4-[2-[(E)-hydroxyiminomethyl]phenyl]but-3-yn-2-yl acetate?
The canonical SMILES for 4-(2-formylphenyl)but-3-yn-2-yl acetate;4-[2-[(E)-hydroxyiminomethyl]phenyl]but-3-yn-2-yl acetate is CC(=O)OC(C)C#Cc1ccccc1/C=N/O.CC(=O)OC(C)C#Cc1ccccc1C=O.
What is the InChIKey of 4-(2-formylphenyl)but-3-yn-2-yl acetate;4-[2-[(E)-hydroxyiminomethyl]phenyl]but-3-yn-2-yl acetate?
The InChIKey is KKMZPUUDJWBFIP-KYIGKLDSSA-N. The full InChI is InChI=1S/C13H13NO3.C13H12O3/c1-10(17-11(2)15)7-8-12-5-3-4-6-13(12)9-14-16;1-10(16-11(2)15)7-8-12-5-3-4-6-13(12)9-14/h3-6,9-10,16H,1-2H3;3-6,9-10H,1-2H3/b14-9+;.
What are the key properties of 4-(2-formylphenyl)but-3-yn-2-yl acetate;4-[2-[(E)-hydroxyiminomethyl]phenyl]but-3-yn-2-yl acetate?
4-(2-formylphenyl)but-3-yn-2-yl acetate;4-[2-[(E)-hydroxyiminomethyl]phenyl]but-3-yn-2-yl acetate has a molecular weight of 447.49 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-formylphenyl)but-3-yn-2-yl acetate;4-[2-[(E)-hydroxyiminomethyl]phenyl]but-3-yn-2-yl acetate is sourced from PubChem (CID 172952429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).