ethane;1-(2-hydroxyphenyl)ethanone;2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenol

C21H31NO4 — CID 172964742

IUPACethane;1-(2-hydroxyphenyl)ethanone;2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenol
SMILESCC.CC.CC(=O)c1ccccc1O.CO/N=C(\C)c1ccccc1O
InChIInChI=1S/C9H11NO2.C8H8O2.2C2H6/c1-7(10-12-2)8-5-3-4-6-9(8)11;1-6(9)7-4-2-3-5-8(7)10;2*1-2/h3-6,11H,1-2H3;2-5,10H,1H3;2*1-2H3/b10-7+;;;
InChIKeyHRNLETYXYUAIBY-ICWQEWPPSA-N
MW361.48 g/mol
LogP5.41
Rot. Bonds3

About ethane;1-(2-hydroxyphenyl)ethanone;2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenol

ethane;1-(2-hydroxyphenyl)ethanone;2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenol (PubChem CID 172964742) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is ethane;1-(2-hydroxyphenyl)ethanone;2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenol.

Molecular Properties

Compound Nameethane;1-(2-hydroxyphenyl)ethanone;2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenol
PubChem CID172964742
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Nameethane;1-(2-hydroxyphenyl)ethanone;2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenol
SMILESCC.CC.CC(=O)c1ccccc1O.CO/N=C(\C)c1ccccc1O
InChIInChI=1S/C9H11NO2.C8H8O2.2C2H6/c1-7(10-12-2)8-5-3-4-6-9(8)11;1-6(9)7-4-2-3-5-8(7)10;2*1-2/h3-6,11H,1-2H3;2-5,10H,1H3;2*1-2H3/b10-7+;;;
InChIKeyHRNLETYXYUAIBY-ICWQEWPPSA-N
XLogP5.41
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.48
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cerium;1-(2-hydroxyphenyl)ethanone
CID 174280590
bis(1-(2-hydroxyphenyl)ethanone);zirconium
CID 87865139
(Z)-1-(2-ethylphenyl)-N-methoxyethanimine
CID 59119889
2-(2-hydroxyphenyl)-2-methoxyiminoacetic acid
CID 135997752
2-[(E)-N-[2-[(E)-1-(2-hydroxyphenyl)ethylideneamino]oxyethoxy]-C-methylcarbonimidoyl]phenol
CID 139073697
(Z)-1-(2-fluorophenyl)-N-methoxyethanimine
CID 18416418
(2E)-2-(2-acetylphenyl)-2-methoxyiminoacetaldehyde
CID 59885030
1-(2-acetylphenyl)ethanone;methane
CID 158210616
ethane;2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenol
CID 136640862
2-[(Z)-N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-C-methylcarbonimidoyl]phenol
CID 136755547
ethane;methoxymethane;1-(2-methylphenyl)ethanone
CID 90975384
[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate
CID 135069268

Frequently Asked Questions

What is the IUPAC name of ethane;1-(2-hydroxyphenyl)ethanone;2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenol?
The IUPAC name of ethane;1-(2-hydroxyphenyl)ethanone;2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenol (CID 172964742) is ethane;1-(2-hydroxyphenyl)ethanone;2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenol.
What is the SMILES notation for ethane;1-(2-hydroxyphenyl)ethanone;2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenol?
The canonical SMILES for ethane;1-(2-hydroxyphenyl)ethanone;2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenol is CC.CC.CC(=O)c1ccccc1O.CO/N=C(\C)c1ccccc1O.
What is the InChIKey of ethane;1-(2-hydroxyphenyl)ethanone;2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenol?
The InChIKey is HRNLETYXYUAIBY-ICWQEWPPSA-N. The full InChI is InChI=1S/C9H11NO2.C8H8O2.2C2H6/c1-7(10-12-2)8-5-3-4-6-9(8)11;1-6(9)7-4-2-3-5-8(7)10;2*1-2/h3-6,11H,1-2H3;2-5,10H,1H3;2*1-2H3/b10-7+;;;.
What are the key properties of ethane;1-(2-hydroxyphenyl)ethanone;2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenol?
ethane;1-(2-hydroxyphenyl)ethanone;2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenol has a molecular weight of 361.48 g/mol, XLogP of 5.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(2-hydroxyphenyl)ethanone;2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenol is sourced from PubChem (CID 172964742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).