N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline

C19H17F3IN3O4 — CID 126072954

IUPACN-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
SMILESC=CCOc1c(I)cc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OCC
InChIInChI=1S/C19H17F3IN3O4/c1-3-7-30-18-14(23)8-12(9-17(18)29-4-2)11-24-25-15-6-5-13(19(20,21)22)10-16(15)26(27)28/h3,5-6,8-11,25H,1,4,7H2,2H3/b24-11-
InChIKeyBYHXHNBNPBNWRL-MYKKPKGFSA-N
MW535.26 g/mol
LogP5.63
Rot. Bonds9

About N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline

N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 126072954) has the molecular formula C19H17F3IN3O4 and a molecular weight of 535.26 g/mol. Its IUPAC name is N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
PubChem CID126072954
Molecular FormulaC19H17F3IN3O4
Molecular Weight535.26 g/mol
Exact Mass535.02
IUPAC NameN-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
SMILESC=CCOc1c(I)cc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OCC
InChIInChI=1S/C19H17F3IN3O4/c1-3-7-30-18-14(23)8-12(9-17(18)29-4-2)11-24-25-15-6-5-13(19(20,21)22)10-16(15)26(27)28/h3,5-6,8-11,25H,1,4,7H2,2H3/b24-11-
InChIKeyBYHXHNBNPBNWRL-MYKKPKGFSA-N
XLogP5.63
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.26
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126099255
N-[(Z)-[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126112950
N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126113486
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-ethoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126110212
methyl 2-[2-bromo-6-ethoxy-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126112428
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126095239
N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126107077
2-[2-bromo-6-iodo-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 126080552
N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126075899
2-[[2-bromo-6-ethoxy-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 126105061
N-[(Z)-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126101451

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (CID 126072954) is N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is C=CCOc1c(I)cc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OCC.
What is the InChIKey of N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is BYHXHNBNPBNWRL-MYKKPKGFSA-N. The full InChI is InChI=1S/C19H17F3IN3O4/c1-3-7-30-18-14(23)8-12(9-17(18)29-4-2)11-24-25-15-6-5-13(19(20,21)22)10-16(15)26(27)28/h3,5-6,8-11,25H,1,4,7H2,2H3/b24-11-.
What are the key properties of N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 535.26 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 126072954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).