N-(3-methoxypropyl)-2-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide

C18H17F3N2O5 — CID 38113144

IUPACN-(3-methoxypropyl)-2-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
SMILESCOCCCNC(=O)c1ccccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17F3N2O5/c1-27-10-4-9-22-17(24)13-5-2-3-6-15(13)28-16-8-7-12(18(19,20)21)11-14(16)23(25)26/h2-3,5-8,11H,4,9-10H2,1H3,(H,22,24)
InChIKeyDSXAEUJGMPONRX-UHFFFAOYSA-N
MW398.34 g/mol
LogP4.17
Rot. Bonds8

About N-(3-methoxypropyl)-2-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide

N-(3-methoxypropyl)-2-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide (PubChem CID 38113144) has the molecular formula C18H17F3N2O5 and a molecular weight of 398.34 g/mol. Its IUPAC name is N-(3-methoxypropyl)-2-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-2-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
PubChem CID38113144
Molecular FormulaC18H17F3N2O5
Molecular Weight398.34 g/mol
Exact Mass398.11
IUPAC NameN-(3-methoxypropyl)-2-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
SMILESCOCCCNC(=O)c1ccccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17F3N2O5/c1-27-10-4-9-22-17(24)13-5-2-3-6-15(13)28-16-8-7-12(18(19,20)21)11-14(16)23(25)26/h2-3,5-8,11H,4,9-10H2,1H3,(H,22,24)
InChIKeyDSXAEUJGMPONRX-UHFFFAOYSA-N
XLogP4.17
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 N-(3-methoxypropyl)-2-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide?
The IUPAC name of N-(3-methoxypropyl)-2-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide (CID 38113144) is N-(3-methoxypropyl)-2-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide.
What is the SMILES notation for N-(3-methoxypropyl)-2-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide?
The canonical SMILES for N-(3-methoxypropyl)-2-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide is COCCCNC(=O)c1ccccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-(3-methoxypropyl)-2-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide?
The InChIKey is DSXAEUJGMPONRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O5/c1-27-10-4-9-22-17(24)13-5-2-3-6-15(13)28-16-8-7-12(18(19,20)21)11-14(16)23(25)26/h2-3,5-8,11H,4,9-10H2,1H3,(H,22,24).
What are the key properties of N-(3-methoxypropyl)-2-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide?
N-(3-methoxypropyl)-2-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide has a molecular weight of 398.34 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-2-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide is sourced from PubChem (CID 38113144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).