3-methoxy-4-nitro-N-[(3S)-oxolan-3-yl]-N-phenylbenzamide

C18H18N2O5 — CID 124623732

IUPAC3-methoxy-4-nitro-N-[(3S)-oxolan-3-yl]-N-phenylbenzamide
SMILESCOc1cc(C(=O)N(c2ccccc2)[C@H]2CCOC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N2O5/c1-24-17-11-13(7-8-16(17)20(22)23)18(21)19(15-9-10-25-12-15)14-5-3-2-4-6-14/h2-8,11,15H,9-10,12H2,1H3/t15-/m0/s1
InChIKeyBPWAKOAEGPLGFM-HNNXBMFYSA-N
MW342.35 g/mol
LogP3.04
Rot. Bonds5

About 3-methoxy-4-nitro-N-[(3S)-oxolan-3-yl]-N-phenylbenzamide

3-methoxy-4-nitro-N-[(3S)-oxolan-3-yl]-N-phenylbenzamide (PubChem CID 124623732) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is 3-methoxy-4-nitro-N-[(3S)-oxolan-3-yl]-N-phenylbenzamide.

Molecular Properties

Compound Name3-methoxy-4-nitro-N-[(3S)-oxolan-3-yl]-N-phenylbenzamide
PubChem CID124623732
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name3-methoxy-4-nitro-N-[(3S)-oxolan-3-yl]-N-phenylbenzamide
SMILESCOc1cc(C(=O)N(c2ccccc2)[C@H]2CCOC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N2O5/c1-24-17-11-13(7-8-16(17)20(22)23)18(21)19(15-9-10-25-12-15)14-5-3-2-4-6-14/h2-8,11,15H,9-10,12H2,1H3/t15-/m0/s1
InChIKeyBPWAKOAEGPLGFM-HNNXBMFYSA-N
XLogP3.04
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.04
H-Bond Donors ≤ 50
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 3-methoxy-4-nitro-N-[(3S)-oxolan-3-yl]-N-phenylbenzamide?
The IUPAC name of 3-methoxy-4-nitro-N-[(3S)-oxolan-3-yl]-N-phenylbenzamide (CID 124623732) is 3-methoxy-4-nitro-N-[(3S)-oxolan-3-yl]-N-phenylbenzamide.
What is the SMILES notation for 3-methoxy-4-nitro-N-[(3S)-oxolan-3-yl]-N-phenylbenzamide?
The canonical SMILES for 3-methoxy-4-nitro-N-[(3S)-oxolan-3-yl]-N-phenylbenzamide is COc1cc(C(=O)N(c2ccccc2)[C@H]2CCOC2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methoxy-4-nitro-N-[(3S)-oxolan-3-yl]-N-phenylbenzamide?
The InChIKey is BPWAKOAEGPLGFM-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-24-17-11-13(7-8-16(17)20(22)23)18(21)19(15-9-10-25-12-15)14-5-3-2-4-6-14/h2-8,11,15H,9-10,12H2,1H3/t15-/m0/s1.
What are the key properties of 3-methoxy-4-nitro-N-[(3S)-oxolan-3-yl]-N-phenylbenzamide?
3-methoxy-4-nitro-N-[(3S)-oxolan-3-yl]-N-phenylbenzamide has a molecular weight of 342.35 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-nitro-N-[(3S)-oxolan-3-yl]-N-phenylbenzamide is sourced from PubChem (CID 124623732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).