N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide

C24H17F3N4O4 — CID 3130434

IUPACN-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
SMILESN#Cc1ccccc1COc1ccc(C=NNC(=O)Cc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C24H17F3N4O4/c25-24(26,27)20-8-7-17(22(12-20)31(33)34)11-23(32)30-29-14-16-5-9-21(10-6-16)35-15-19-4-2-1-3-18(19)13-28/h1-10,12,14H,11,15H2,(H,30,32)
InChIKeyUQGFBFKHYDXQPN-UHFFFAOYSA-N
MW482.42 g/mol
LogP4.76
Rot. Bonds8

About N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide

N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 3130434) has the molecular formula C24H17F3N4O4 and a molecular weight of 482.42 g/mol. Its IUPAC name is N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
PubChem CID3130434
Molecular FormulaC24H17F3N4O4
Molecular Weight482.42 g/mol
Exact Mass482.12
IUPAC NameN-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
SMILESN#Cc1ccccc1COc1ccc(C=NNC(=O)Cc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C24H17F3N4O4/c25-24(26,27)20-8-7-17(22(12-20)31(33)34)11-23(32)30-29-14-16-5-9-21(10-6-16)35-15-19-4-2-1-3-18(19)13-28/h1-10,12,14H,11,15H2,(H,30,32)
InChIKeyUQGFBFKHYDXQPN-UHFFFAOYSA-N
XLogP4.76
TPSA117.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.42
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide (CID 3130434) is N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide is N#Cc1ccccc1COc1ccc(C=NNC(=O)Cc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is UQGFBFKHYDXQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N4O4/c25-24(26,27)20-8-7-17(22(12-20)31(33)34)11-23(32)30-29-14-16-5-9-21(10-6-16)35-15-19-4-2-1-3-18(19)13-28/h1-10,12,14H,11,15H2,(H,30,32).
What are the key properties of N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide?
N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 482.42 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 3130434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).