1-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine

C21H16Cl2N2O4 — CID 126208356

IUPAC1-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine
SMILESCOc1ccc(/N=C/c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)cc1
InChIInChI=1S/C21H16Cl2N2O4/c1-28-18-8-4-16(5-9-18)24-12-15-10-19(22)21(20(23)11-15)29-13-14-2-6-17(7-3-14)25(26)27/h2-12H,13H2,1H3/b24-12+
InChIKeyPDLCJEBGNSFHFZ-WYMPLXKRSA-N
MW431.28 g/mol
LogP6.24
Rot. Bonds7

About 1-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine

1-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine (PubChem CID 126208356) has the molecular formula C21H16Cl2N2O4 and a molecular weight of 431.28 g/mol. Its IUPAC name is 1-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine.

Molecular Properties

Compound Name1-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine
PubChem CID126208356
Molecular FormulaC21H16Cl2N2O4
Molecular Weight431.28 g/mol
Exact Mass430.05
IUPAC Name1-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine
SMILESCOc1ccc(/N=C/c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)cc1
InChIInChI=1S/C21H16Cl2N2O4/c1-28-18-8-4-16(5-9-18)24-12-15-10-19(22)21(20(23)11-15)29-13-14-2-6-17(7-3-14)25(26)27/h2-12H,13H2,1H3/b24-12+
InChIKeyPDLCJEBGNSFHFZ-WYMPLXKRSA-N
XLogP6.24
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.28
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine
CID 126216053
1-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine
CID 126206905
1-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-N-(4-nitrophenyl)methanimine
CID 126053218
N-(3-chloro-2-methylphenyl)-1-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methanimine
CID 126208858
2-[2,6-dichloro-4-[(4-nitrophenyl)iminomethyl]phenoxy]acetamide
CID 126225216
1-[4-[(4-nitrophenyl)methoxy]phenyl]-N-phenylmethanimine
CID 126218574
N-(3-chloro-4-methylphenyl)-1-[3-[(4-nitrophenyl)methoxy]phenyl]methanimine
CID 126206312
1-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N-(4-methoxyphenyl)methanimine
CID 126214862
N-[(E)-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126044791
N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-nitroaniline
CID 96884118
N-(3-chloro-2-methylphenyl)-1-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methanimine
CID 126223873
2-[(5E)-5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126244980

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine?
The IUPAC name of 1-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine (CID 126208356) is 1-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine.
What is the SMILES notation for 1-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine?
The canonical SMILES for 1-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine is COc1ccc(/N=C/c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)cc1.
What is the InChIKey of 1-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine?
The InChIKey is PDLCJEBGNSFHFZ-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H16Cl2N2O4/c1-28-18-8-4-16(5-9-18)24-12-15-10-19(22)21(20(23)11-15)29-13-14-2-6-17(7-3-14)25(26)27/h2-12H,13H2,1H3/b24-12+.
What are the key properties of 1-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine?
1-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine has a molecular weight of 431.28 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine is sourced from PubChem (CID 126208356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).