formamide;3-nitro-5-(4-phenoxyphenyl)phenol

C19H16N2O5 — CID 178084048

IUPACformamide;3-nitro-5-(4-phenoxyphenyl)phenol
SMILESNC=O.O=[N+]([O-])c1cc(O)cc(-c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C18H13NO4.CH3NO/c20-16-11-14(10-15(12-16)19(21)22)13-6-8-18(9-7-13)23-17-4-2-1-3-5-17;2-1-3/h1-12,20H;1H,(H2,2,3)
InChIKeyOBHTYHKFVOUCNR-UHFFFAOYSA-N
MW352.35 g/mol
LogP3.86
Rot. Bonds4

About formamide;3-nitro-5-(4-phenoxyphenyl)phenol

formamide;3-nitro-5-(4-phenoxyphenyl)phenol (PubChem CID 178084048) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is formamide;3-nitro-5-(4-phenoxyphenyl)phenol.

Molecular Properties

Compound Nameformamide;3-nitro-5-(4-phenoxyphenyl)phenol
PubChem CID178084048
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Nameformamide;3-nitro-5-(4-phenoxyphenyl)phenol
SMILESNC=O.O=[N+]([O-])c1cc(O)cc(-c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C18H13NO4.CH3NO/c20-16-11-14(10-15(12-16)19(21)22)13-6-8-18(9-7-13)23-17-4-2-1-3-5-17;2-1-3/h1-12,20H;1H,(H2,2,3)
InChIKeyOBHTYHKFVOUCNR-UHFFFAOYSA-N
XLogP3.86
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 formamide;3-nitro-5-(4-phenoxyphenyl)phenol?
The IUPAC name of formamide;3-nitro-5-(4-phenoxyphenyl)phenol (CID 178084048) is formamide;3-nitro-5-(4-phenoxyphenyl)phenol.
What is the SMILES notation for formamide;3-nitro-5-(4-phenoxyphenyl)phenol?
The canonical SMILES for formamide;3-nitro-5-(4-phenoxyphenyl)phenol is NC=O.O=[N+]([O-])c1cc(O)cc(-c2ccc(Oc3ccccc3)cc2)c1.
What is the InChIKey of formamide;3-nitro-5-(4-phenoxyphenyl)phenol?
The InChIKey is OBHTYHKFVOUCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4.CH3NO/c20-16-11-14(10-15(12-16)19(21)22)13-6-8-18(9-7-13)23-17-4-2-1-3-5-17;2-1-3/h1-12,20H;1H,(H2,2,3).
What are the key properties of formamide;3-nitro-5-(4-phenoxyphenyl)phenol?
formamide;3-nitro-5-(4-phenoxyphenyl)phenol has a molecular weight of 352.35 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formamide;3-nitro-5-(4-phenoxyphenyl)phenol is sourced from PubChem (CID 178084048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).