3-ethoxy-N-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-propoxybenzamide

C26H24F3N3O6 — CID 126321966

IUPAC3-ethoxy-N-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)cc1OCC
InChIInChI=1S/C26H24F3N3O6/c1-3-12-37-23-10-8-18(14-24(23)36-4-2)25(33)31-30-16-17-6-5-7-20(13-17)38-22-11-9-19(26(27,28)29)15-21(22)32(34)35/h5-11,13-16H,3-4,12H2,1-2H3,(H,31,33)/b30-16+
InChIKeyWZQPBBPNKNQDHR-OKCVXOCRSA-N
MW531.49 g/mol
LogP6.36
Rot. Bonds11

About 3-ethoxy-N-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-propoxybenzamide

3-ethoxy-N-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-propoxybenzamide (PubChem CID 126321966) has the molecular formula C26H24F3N3O6 and a molecular weight of 531.49 g/mol. Its IUPAC name is 3-ethoxy-N-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-propoxybenzamide.

Molecular Properties

Compound Name3-ethoxy-N-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-propoxybenzamide
PubChem CID126321966
Molecular FormulaC26H24F3N3O6
Molecular Weight531.49 g/mol
Exact Mass531.16
IUPAC Name3-ethoxy-N-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)cc1OCC
InChIInChI=1S/C26H24F3N3O6/c1-3-12-37-23-10-8-18(14-24(23)36-4-2)25(33)31-30-16-17-6-5-7-20(13-17)38-22-11-9-19(26(27,28)29)15-21(22)32(34)35/h5-11,13-16H,3-4,12H2,1-2H3,(H,31,33)/b30-16+
InChIKeyWZQPBBPNKNQDHR-OKCVXOCRSA-N
XLogP6.36
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.49
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126320899
3,4-dimethoxy-N-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide
CID 126332450
3-ethoxy-N-[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide
CID 126328991
4-ethoxy-3-methoxy-N-[(E)-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide
CID 126310200
[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]urea
CID 56726663
N-[(E)-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126330033
N-[(E)-[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126342529
N-[(E)-[3-chloro-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126327582
N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 9016103
N-[(E)-[3-bromo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126334058
4-bromo-N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]benzamide
CID 2250273
3-ethoxy-4-propoxy-N-[(E)-(4-propoxyphenyl)methylideneamino]benzamide
CID 126322648

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-propoxybenzamide?
The IUPAC name of 3-ethoxy-N-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-propoxybenzamide (CID 126321966) is 3-ethoxy-N-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-propoxybenzamide.
What is the SMILES notation for 3-ethoxy-N-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-propoxybenzamide?
The canonical SMILES for 3-ethoxy-N-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-propoxybenzamide is CCCOc1ccc(C(=O)N/N=C/c2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)cc1OCC.
What is the InChIKey of 3-ethoxy-N-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-propoxybenzamide?
The InChIKey is WZQPBBPNKNQDHR-OKCVXOCRSA-N. The full InChI is InChI=1S/C26H24F3N3O6/c1-3-12-37-23-10-8-18(14-24(23)36-4-2)25(33)31-30-16-17-6-5-7-20(13-17)38-22-11-9-19(26(27,28)29)15-21(22)32(34)35/h5-11,13-16H,3-4,12H2,1-2H3,(H,31,33)/b30-16+.
What are the key properties of 3-ethoxy-N-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-propoxybenzamide?
3-ethoxy-N-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-propoxybenzamide has a molecular weight of 531.49 g/mol, XLogP of 6.36, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-propoxybenzamide is sourced from PubChem (CID 126321966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).