N-(4-nitrophenyl)-4-phenyloxane-4-carboxamide

C18H18N2O4 — CID 2901255

IUPACN-(4-nitrophenyl)-4-phenyloxane-4-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C18H18N2O4/c21-17(19-15-6-8-16(9-7-15)20(22)23)18(10-12-24-13-11-18)14-4-2-1-3-5-14/h1-9H,10-13H2,(H,19,21)
InChIKeyZSRGGXMQORJDHF-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.28
Rot. Bonds4

About N-(4-nitrophenyl)-4-phenyloxane-4-carboxamide

N-(4-nitrophenyl)-4-phenyloxane-4-carboxamide (PubChem CID 2901255) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is N-(4-nitrophenyl)-4-phenyloxane-4-carboxamide.

Molecular Properties

Compound NameN-(4-nitrophenyl)-4-phenyloxane-4-carboxamide
PubChem CID2901255
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC NameN-(4-nitrophenyl)-4-phenyloxane-4-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C18H18N2O4/c21-17(19-15-6-8-16(9-7-15)20(22)23)18(10-12-24-13-11-18)14-4-2-1-3-5-14/h1-9H,10-13H2,(H,19,21)
InChIKeyZSRGGXMQORJDHF-UHFFFAOYSA-N
XLogP3.28
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 N-(4-nitrophenyl)-4-phenyloxane-4-carboxamide?
The IUPAC name of N-(4-nitrophenyl)-4-phenyloxane-4-carboxamide (CID 2901255) is N-(4-nitrophenyl)-4-phenyloxane-4-carboxamide.
What is the SMILES notation for N-(4-nitrophenyl)-4-phenyloxane-4-carboxamide?
The canonical SMILES for N-(4-nitrophenyl)-4-phenyloxane-4-carboxamide is O=C(Nc1ccc([N+](=O)[O-])cc1)C1(c2ccccc2)CCOCC1.
What is the InChIKey of N-(4-nitrophenyl)-4-phenyloxane-4-carboxamide?
The InChIKey is ZSRGGXMQORJDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c21-17(19-15-6-8-16(9-7-15)20(22)23)18(10-12-24-13-11-18)14-4-2-1-3-5-14/h1-9H,10-13H2,(H,19,21).
What are the key properties of N-(4-nitrophenyl)-4-phenyloxane-4-carboxamide?
N-(4-nitrophenyl)-4-phenyloxane-4-carboxamide has a molecular weight of 326.35 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-4-phenyloxane-4-carboxamide is sourced from PubChem (CID 2901255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).