N-(2-methoxy-5-nitrophenyl)-4-phenyloxane-4-carboxamide

C19H20N2O5 — CID 1260384

IUPACN-(2-methoxy-5-nitrophenyl)-4-phenyloxane-4-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C19H20N2O5/c1-25-17-8-7-15(21(23)24)13-16(17)20-18(22)19(9-11-26-12-10-19)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3,(H,20,22)
InChIKeyXQEQCFRVSZIAPH-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.29
Rot. Bonds5

About N-(2-methoxy-5-nitrophenyl)-4-phenyloxane-4-carboxamide

N-(2-methoxy-5-nitrophenyl)-4-phenyloxane-4-carboxamide (PubChem CID 1260384) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-4-phenyloxane-4-carboxamide.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)-4-phenyloxane-4-carboxamide
PubChem CID1260384
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC NameN-(2-methoxy-5-nitrophenyl)-4-phenyloxane-4-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C19H20N2O5/c1-25-17-8-7-15(21(23)24)13-16(17)20-18(22)19(9-11-26-12-10-19)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3,(H,20,22)
InChIKeyXQEQCFRVSZIAPH-UHFFFAOYSA-N
XLogP3.29
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-methoxy-5-nitrophenyl)-4-phenyloxane-4-carboxamide?
The IUPAC name of N-(2-methoxy-5-nitrophenyl)-4-phenyloxane-4-carboxamide (CID 1260384) is N-(2-methoxy-5-nitrophenyl)-4-phenyloxane-4-carboxamide.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-4-phenyloxane-4-carboxamide?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-4-phenyloxane-4-carboxamide is COc1ccc([N+](=O)[O-])cc1NC(=O)C1(c2ccccc2)CCOCC1.
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-4-phenyloxane-4-carboxamide?
The InChIKey is XQEQCFRVSZIAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-25-17-8-7-15(21(23)24)13-16(17)20-18(22)19(9-11-26-12-10-19)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3,(H,20,22).
What are the key properties of N-(2-methoxy-5-nitrophenyl)-4-phenyloxane-4-carboxamide?
N-(2-methoxy-5-nitrophenyl)-4-phenyloxane-4-carboxamide has a molecular weight of 356.38 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-nitrophenyl)-4-phenyloxane-4-carboxamide is sourced from PubChem (CID 1260384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).