N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-nitroaniline

C21H17ClFN3O4 — CID 96884118

IUPACN-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-nitroaniline
SMILESCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCc1ccc(F)cc1
InChIInChI=1S/C21H17ClFN3O4/c1-29-20-11-15(12-24-25-17-6-8-18(9-7-17)26(27)28)10-19(22)21(20)30-13-14-2-4-16(23)5-3-14/h2-12,25H,13H2,1H3/b24-12+
InChIKeyVXMMEYQDBYYLHN-WYMPLXKRSA-N
MW429.84 g/mol
LogP5.42
Rot. Bonds8

About N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-nitroaniline

N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-nitroaniline (PubChem CID 96884118) has the molecular formula C21H17ClFN3O4 and a molecular weight of 429.84 g/mol. Its IUPAC name is N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-nitroaniline.

Molecular Properties

Compound NameN-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-nitroaniline
PubChem CID96884118
Molecular FormulaC21H17ClFN3O4
Molecular Weight429.84 g/mol
Exact Mass429.09
IUPAC NameN-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-nitroaniline
SMILESCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCc1ccc(F)cc1
InChIInChI=1S/C21H17ClFN3O4/c1-29-20-11-15(12-24-25-17-6-8-18(9-7-17)26(27)28)10-19(22)21(20)30-13-14-2-4-16(23)5-3-14/h2-12,25H,13H2,1H3/b24-12+
InChIKeyVXMMEYQDBYYLHN-WYMPLXKRSA-N
XLogP5.42
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.84
LogP ≤ 55.42
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

N-[(E)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]pyridine-4-carboxamide
CID 56727043
N-[(Z)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide
CID 94829844
N-[(E)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126330929
N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-nitroaniline
CID 96867531
2-(4-fluorophenyl)-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126258117
4-chloro-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]aniline
CID 110506111
2-chloro-6-methoxy-4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenol
CID 135589325
N-[(E)-[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126329588
N-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-nitroaniline
CID 110842185
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 5166677
N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitrophenyl)acetamide
CID 126064022
4-methoxy-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]aniline
CID 110508966

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-nitroaniline?
The IUPAC name of N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-nitroaniline (CID 96884118) is N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-nitroaniline.
What is the SMILES notation for N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-nitroaniline?
The canonical SMILES for N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-nitroaniline is COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCc1ccc(F)cc1.
What is the InChIKey of N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-nitroaniline?
The InChIKey is VXMMEYQDBYYLHN-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H17ClFN3O4/c1-29-20-11-15(12-24-25-17-6-8-18(9-7-17)26(27)28)10-19(22)21(20)30-13-14-2-4-16(23)5-3-14/h2-12,25H,13H2,1H3/b24-12+.
What are the key properties of N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-nitroaniline?
N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-nitroaniline has a molecular weight of 429.84 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-nitroaniline is sourced from PubChem (CID 96884118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).