(4-nitrophenyl) N-[3-(4-formylphenyl)phenyl]carbamate

C20H14N2O5 — CID 142150976

IUPAC(4-nitrophenyl) N-[3-(4-formylphenyl)phenyl]carbamate
SMILESO=Cc1ccc(-c2cccc(NC(=O)Oc3ccc([N+](=O)[O-])cc3)c2)cc1
InChIInChI=1S/C20H14N2O5/c23-13-14-4-6-15(7-5-14)16-2-1-3-17(12-16)21-20(24)27-19-10-8-18(9-11-19)22(25)26/h1-13H,(H,21,24)
InChIKeyJAZKUMVDXQERPL-UHFFFAOYSA-N
MW362.34 g/mol
LogP4.69
Rot. Bonds5

About (4-nitrophenyl) N-[3-(4-formylphenyl)phenyl]carbamate

(4-nitrophenyl) N-[3-(4-formylphenyl)phenyl]carbamate (PubChem CID 142150976) has the molecular formula C20H14N2O5 and a molecular weight of 362.34 g/mol. Its IUPAC name is (4-nitrophenyl) N-[3-(4-formylphenyl)phenyl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-[3-(4-formylphenyl)phenyl]carbamate
PubChem CID142150976
Molecular FormulaC20H14N2O5
Molecular Weight362.34 g/mol
Exact Mass362.09
IUPAC Name(4-nitrophenyl) N-[3-(4-formylphenyl)phenyl]carbamate
SMILESO=Cc1ccc(-c2cccc(NC(=O)Oc3ccc([N+](=O)[O-])cc3)c2)cc1
InChIInChI=1S/C20H14N2O5/c23-13-14-4-6-15(7-5-14)16-2-1-3-17(12-16)21-20(24)27-19-10-8-18(9-11-19)22(25)26/h1-13H,(H,21,24)
InChIKeyJAZKUMVDXQERPL-UHFFFAOYSA-N
XLogP4.69
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 54.69
H-Bond Donors ≤ 51
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'}

Analyze (4-nitrophenyl) N-[3-(4-formylphenyl)phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-[3-(4-formylphenyl)phenyl]carbamate?
The IUPAC name of (4-nitrophenyl) N-[3-(4-formylphenyl)phenyl]carbamate (CID 142150976) is (4-nitrophenyl) N-[3-(4-formylphenyl)phenyl]carbamate.
What is the SMILES notation for (4-nitrophenyl) N-[3-(4-formylphenyl)phenyl]carbamate?
The canonical SMILES for (4-nitrophenyl) N-[3-(4-formylphenyl)phenyl]carbamate is O=Cc1ccc(-c2cccc(NC(=O)Oc3ccc([N+](=O)[O-])cc3)c2)cc1.
What is the InChIKey of (4-nitrophenyl) N-[3-(4-formylphenyl)phenyl]carbamate?
The InChIKey is JAZKUMVDXQERPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O5/c23-13-14-4-6-15(7-5-14)16-2-1-3-17(12-16)21-20(24)27-19-10-8-18(9-11-19)22(25)26/h1-13H,(H,21,24).
What are the key properties of (4-nitrophenyl) N-[3-(4-formylphenyl)phenyl]carbamate?
(4-nitrophenyl) N-[3-(4-formylphenyl)phenyl]carbamate has a molecular weight of 362.34 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-[3-(4-formylphenyl)phenyl]carbamate is sourced from PubChem (CID 142150976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).