2-[(E)-C-benzyl-N-hydroxycarbonimidoyl]-5-phenylmethoxyphenol

C21H19NO3 — CID 135699535

IUPAC2-[(E)-C-benzyl-N-hydroxycarbonimidoyl]-5-phenylmethoxyphenol
SMILESO/N=C(\Cc1ccccc1)c1ccc(OCc2ccccc2)cc1O
InChIInChI=1S/C21H19NO3/c23-21-14-18(25-15-17-9-5-2-6-10-17)11-12-19(21)20(22-24)13-16-7-3-1-4-8-16/h1-12,14,23-24H,13,15H2/b22-20+
InChIKeyADQBTXUWLLSLAL-LSDHQDQOSA-N
MW333.39 g/mol
LogP4.39
Rot. Bonds6

About 2-[(E)-C-benzyl-N-hydroxycarbonimidoyl]-5-phenylmethoxyphenol

2-[(E)-C-benzyl-N-hydroxycarbonimidoyl]-5-phenylmethoxyphenol (PubChem CID 135699535) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-[(E)-C-benzyl-N-hydroxycarbonimidoyl]-5-phenylmethoxyphenol.

Molecular Properties

Compound Name2-[(E)-C-benzyl-N-hydroxycarbonimidoyl]-5-phenylmethoxyphenol
PubChem CID135699535
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Name2-[(E)-C-benzyl-N-hydroxycarbonimidoyl]-5-phenylmethoxyphenol
SMILESO/N=C(\Cc1ccccc1)c1ccc(OCc2ccccc2)cc1O
InChIInChI=1S/C21H19NO3/c23-21-14-18(25-15-17-9-5-2-6-10-17)11-12-19(21)20(22-24)13-16-7-3-1-4-8-16/h1-12,14,23-24H,13,15H2/b22-20+
InChIKeyADQBTXUWLLSLAL-LSDHQDQOSA-N
XLogP4.39
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(N-hydroxy-C-propylcarbonimidoyl)-5-phenylmethoxyphenol
CID 4197796
2-[(E)-C-benzyl-N-hydroxycarbonimidoyl]-5-hexoxyphenol
CID 135699007
2-[(Z)-C-benzyl-N-hydroxycarbonimidoyl]-5-decoxyphenol
CID 135717091
1-[2-hydroxy-4-[(4-methoxyphenyl)methoxy]phenyl]-2-phenylethanone
CID 91871428
2-(2-hydroxy-5-phenylmethoxyphenyl)-4-phenylmethoxyphenol
CID 71613877
N'-hydroxy-2-methyl-4-phenylmethoxybenzenecarboximidamide
CID 81278044
2-phenyl-5-phenylmethoxyphenol
CID 123808909
N-[1-(4-phenylmethoxyphenyl)propan-2-ylidene]hydroxylamine
CID 88750073
(NZ)-N-[1-(4-phenylmethoxyphenyl)propan-2-ylidene]hydroxylamine
CID 79015794
5-butoxy-2-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenol
CID 137035171
1-[2-hydroxy-4-(3-phenoxypropoxy)phenyl]-2-phenylethanone
CID 54179065
3-(dimethylamino)-1-(2-hydroxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 75210946

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-C-benzyl-N-hydroxycarbonimidoyl]-5-phenylmethoxyphenol?
The IUPAC name of 2-[(E)-C-benzyl-N-hydroxycarbonimidoyl]-5-phenylmethoxyphenol (CID 135699535) is 2-[(E)-C-benzyl-N-hydroxycarbonimidoyl]-5-phenylmethoxyphenol.
What is the SMILES notation for 2-[(E)-C-benzyl-N-hydroxycarbonimidoyl]-5-phenylmethoxyphenol?
The canonical SMILES for 2-[(E)-C-benzyl-N-hydroxycarbonimidoyl]-5-phenylmethoxyphenol is O/N=C(\Cc1ccccc1)c1ccc(OCc2ccccc2)cc1O.
What is the InChIKey of 2-[(E)-C-benzyl-N-hydroxycarbonimidoyl]-5-phenylmethoxyphenol?
The InChIKey is ADQBTXUWLLSLAL-LSDHQDQOSA-N. The full InChI is InChI=1S/C21H19NO3/c23-21-14-18(25-15-17-9-5-2-6-10-17)11-12-19(21)20(22-24)13-16-7-3-1-4-8-16/h1-12,14,23-24H,13,15H2/b22-20+.
What are the key properties of 2-[(E)-C-benzyl-N-hydroxycarbonimidoyl]-5-phenylmethoxyphenol?
2-[(E)-C-benzyl-N-hydroxycarbonimidoyl]-5-phenylmethoxyphenol has a molecular weight of 333.39 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-C-benzyl-N-hydroxycarbonimidoyl]-5-phenylmethoxyphenol is sourced from PubChem (CID 135699535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).