4-nitro-2-[(4-phenylmethoxyphenyl)iminomethyl]phenol

C20H16N2O4 — CID 135787694

IUPAC4-nitro-2-[(4-phenylmethoxyphenyl)iminomethyl]phenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C20H16N2O4/c23-20-11-8-18(22(24)25)12-16(20)13-21-17-6-9-19(10-7-17)26-14-15-4-2-1-3-5-15/h1-13,23H,14H2/b21-13+
InChIKeyPLRFFCUCPYIJMS-FYJGNVAPSA-N
MW348.36 g/mol
LogP4.63
Rot. Bonds6

About 4-nitro-2-[(4-phenylmethoxyphenyl)iminomethyl]phenol

4-nitro-2-[(4-phenylmethoxyphenyl)iminomethyl]phenol (PubChem CID 135787694) has the molecular formula C20H16N2O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is 4-nitro-2-[(4-phenylmethoxyphenyl)iminomethyl]phenol.

Molecular Properties

Compound Name4-nitro-2-[(4-phenylmethoxyphenyl)iminomethyl]phenol
PubChem CID135787694
Molecular FormulaC20H16N2O4
Molecular Weight348.36 g/mol
Exact Mass348.11
IUPAC Name4-nitro-2-[(4-phenylmethoxyphenyl)iminomethyl]phenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C20H16N2O4/c23-20-11-8-18(22(24)25)12-16(20)13-21-17-6-9-19(10-7-17)26-14-15-4-2-1-3-5-15/h1-13,23H,14H2/b21-13+
InChIKeyPLRFFCUCPYIJMS-FYJGNVAPSA-N
XLogP4.63
TPSA84.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[(4-phenylmethoxyphenyl)iminomethyl]phenol?
The IUPAC name of 4-nitro-2-[(4-phenylmethoxyphenyl)iminomethyl]phenol (CID 135787694) is 4-nitro-2-[(4-phenylmethoxyphenyl)iminomethyl]phenol.
What is the SMILES notation for 4-nitro-2-[(4-phenylmethoxyphenyl)iminomethyl]phenol?
The canonical SMILES for 4-nitro-2-[(4-phenylmethoxyphenyl)iminomethyl]phenol is O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(OCc3ccccc3)cc2)c1.
What is the InChIKey of 4-nitro-2-[(4-phenylmethoxyphenyl)iminomethyl]phenol?
The InChIKey is PLRFFCUCPYIJMS-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H16N2O4/c23-20-11-8-18(22(24)25)12-16(20)13-21-17-6-9-19(10-7-17)26-14-15-4-2-1-3-5-15/h1-13,23H,14H2/b21-13+.
What are the key properties of 4-nitro-2-[(4-phenylmethoxyphenyl)iminomethyl]phenol?
4-nitro-2-[(4-phenylmethoxyphenyl)iminomethyl]phenol has a molecular weight of 348.36 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[(4-phenylmethoxyphenyl)iminomethyl]phenol is sourced from PubChem (CID 135787694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).