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

C20H25NO3 — CID 135699007

IUPAC2-[(E)-C-benzyl-N-hydroxycarbonimidoyl]-5-hexoxyphenol
SMILESCCCCCCOc1ccc(/C(Cc2ccccc2)=N/O)c(O)c1
InChIInChI=1S/C20H25NO3/c1-2-3-4-8-13-24-17-11-12-18(20(22)15-17)19(21-23)14-16-9-6-5-7-10-16/h5-7,9-12,15,22-23H,2-4,8,13-14H2,1H3/b21-19+
InChIKeyIZYXGPGKRDKQJP-XUTLUUPISA-N
MW327.42 g/mol
LogP4.77
Rot. Bonds9

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

2-[(E)-C-benzyl-N-hydroxycarbonimidoyl]-5-hexoxyphenol (PubChem CID 135699007) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 2-[(E)-C-benzyl-N-hydroxycarbonimidoyl]-5-hexoxyphenol.

Molecular Properties

Compound Name2-[(E)-C-benzyl-N-hydroxycarbonimidoyl]-5-hexoxyphenol
PubChem CID135699007
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name2-[(E)-C-benzyl-N-hydroxycarbonimidoyl]-5-hexoxyphenol
SMILESCCCCCCOc1ccc(/C(Cc2ccccc2)=N/O)c(O)c1
InChIInChI=1S/C20H25NO3/c1-2-3-4-8-13-24-17-11-12-18(20(22)15-17)19(21-23)14-16-9-6-5-7-10-16/h5-7,9-12,15,22-23H,2-4,8,13-14H2,1H3/b21-19+
InChIKeyIZYXGPGKRDKQJP-XUTLUUPISA-N
XLogP4.77
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

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Related Compounds

2-[(Z)-C-benzyl-N-hydroxycarbonimidoyl]-5-decoxyphenol
CID 135717091
2-[(E)-C-benzyl-N-hydroxycarbonimidoyl]-5-phenylmethoxyphenol
CID 135699535
1-(4-hexoxy-2-hydroxyphenyl)-2-phenylethanone
CID 4534112
5-butoxy-2-[(Z)-N-hydroxy-C-undecylcarbonimidoyl]phenol
CID 135699539
5-butoxy-2-(N-hydroxy-C-tridecylcarbonimidoyl)phenol
CID 4282509
5-butoxy-2-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenol
CID 137035171
5-hexoxy-2-[(E)-N-hydroxy-C-phenylcarbonimidoyl]phenol
CID 135699307
2-(N-hydroxy-C-propylcarbonimidoyl)-5-phenylmethoxyphenol
CID 4197796
2-benzyl-5-octoxyphenol
CID 143162484
5-butoxy-2-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]phenol
CID 136848935
[4-[4-(4-benzoyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-phenylmethoxyphenyl)-phenylmethanone
CID 162002318
(4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone
CID 21448860

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-C-benzyl-N-hydroxycarbonimidoyl]-5-hexoxyphenol?
The IUPAC name of 2-[(E)-C-benzyl-N-hydroxycarbonimidoyl]-5-hexoxyphenol (CID 135699007) is 2-[(E)-C-benzyl-N-hydroxycarbonimidoyl]-5-hexoxyphenol.
What is the SMILES notation for 2-[(E)-C-benzyl-N-hydroxycarbonimidoyl]-5-hexoxyphenol?
The canonical SMILES for 2-[(E)-C-benzyl-N-hydroxycarbonimidoyl]-5-hexoxyphenol is CCCCCCOc1ccc(/C(Cc2ccccc2)=N/O)c(O)c1.
What is the InChIKey of 2-[(E)-C-benzyl-N-hydroxycarbonimidoyl]-5-hexoxyphenol?
The InChIKey is IZYXGPGKRDKQJP-XUTLUUPISA-N. The full InChI is InChI=1S/C20H25NO3/c1-2-3-4-8-13-24-17-11-12-18(20(22)15-17)19(21-23)14-16-9-6-5-7-10-16/h5-7,9-12,15,22-23H,2-4,8,13-14H2,1H3/b21-19+.
What are the key properties of 2-[(E)-C-benzyl-N-hydroxycarbonimidoyl]-5-hexoxyphenol?
2-[(E)-C-benzyl-N-hydroxycarbonimidoyl]-5-hexoxyphenol has a molecular weight of 327.42 g/mol, XLogP of 4.77, 9 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-hexoxyphenol is sourced from PubChem (CID 135699007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).