N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline

C22H17ClF3N3O4 — CID 126112806

IUPACN-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
SMILESCOc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C22H17ClF3N3O4/c1-32-21-10-15(4-9-20(21)33-13-14-2-6-17(23)7-3-14)12-27-28-18-8-5-16(22(24,25)26)11-19(18)29(30)31/h2-12,28H,13H2,1H3/b27-12-
InChIKeyNODPAMAJAMFZRU-PPDIBHTLSA-N
MW479.84 g/mol
LogP6.30
Rot. Bonds8

About N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline

N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 126112806) has the molecular formula C22H17ClF3N3O4 and a molecular weight of 479.84 g/mol. Its IUPAC name is N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
PubChem CID126112806
Molecular FormulaC22H17ClF3N3O4
Molecular Weight479.84 g/mol
Exact Mass479.09
IUPAC NameN-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
SMILESCOc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C22H17ClF3N3O4/c1-32-21-10-15(4-9-20(21)33-13-14-2-6-17(23)7-3-14)12-27-28-18-8-5-16(22(24,25)26)11-19(18)29(30)31/h2-12,28H,13H2,1H3/b27-12-
InChIKeyNODPAMAJAMFZRU-PPDIBHTLSA-N
XLogP6.30
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.84
LogP ≤ 56.30
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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Related Compounds

4-[[2-methoxy-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126115288
N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 7832414
N-[(Z)-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126108512
N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126112982
N-[(Z)-(5-chloro-2-methoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126111855
N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126107077
N-[(Z)-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126101451
N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126111745
N-[(Z)-[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126071170
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-nitropyridin-2-amine
CID 126073616
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[2-methoxy-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]ethanone
CID 26058782
N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126106008

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (CID 126112806) is N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is COc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is NODPAMAJAMFZRU-PPDIBHTLSA-N. The full InChI is InChI=1S/C22H17ClF3N3O4/c1-32-21-10-15(4-9-20(21)33-13-14-2-6-17(23)7-3-14)12-27-28-18-8-5-16(22(24,25)26)11-19(18)29(30)31/h2-12,28H,13H2,1H3/b27-12-.
What are the key properties of N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 479.84 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 126112806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).