N-[(Z)-[5-bromo-2-[2-[2-(3-methylphenoxy)ethoxy]ethoxy]phenyl]methylideneamino]-4-nitroaniline

C24H24BrN3O5 — CID 6087109

IUPACN-[(Z)-[5-bromo-2-[2-[2-(3-methylphenoxy)ethoxy]ethoxy]phenyl]methylideneamino]-4-nitroaniline
SMILESCc1cccc(OCCOCCOc2ccc(Br)cc2/C=N\Nc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C24H24BrN3O5/c1-18-3-2-4-23(15-18)32-13-11-31-12-14-33-24-10-5-20(25)16-19(24)17-26-27-21-6-8-22(9-7-21)28(29)30/h2-10,15-17,27H,11-14H2,1H3/b26-17-
InChIKeyFYCDQLOAVGDRDE-ONUIUJJFSA-N
MW514.38 g/mol
LogP5.59
Rot. Bonds12

About N-[(Z)-[5-bromo-2-[2-[2-(3-methylphenoxy)ethoxy]ethoxy]phenyl]methylideneamino]-4-nitroaniline

N-[(Z)-[5-bromo-2-[2-[2-(3-methylphenoxy)ethoxy]ethoxy]phenyl]methylideneamino]-4-nitroaniline (PubChem CID 6087109) has the molecular formula C24H24BrN3O5 and a molecular weight of 514.38 g/mol. Its IUPAC name is N-[(Z)-[5-bromo-2-[2-[2-(3-methylphenoxy)ethoxy]ethoxy]phenyl]methylideneamino]-4-nitroaniline.

Molecular Properties

Compound NameN-[(Z)-[5-bromo-2-[2-[2-(3-methylphenoxy)ethoxy]ethoxy]phenyl]methylideneamino]-4-nitroaniline
PubChem CID6087109
Molecular FormulaC24H24BrN3O5
Molecular Weight514.38 g/mol
Exact Mass513.09
IUPAC NameN-[(Z)-[5-bromo-2-[2-[2-(3-methylphenoxy)ethoxy]ethoxy]phenyl]methylideneamino]-4-nitroaniline
SMILESCc1cccc(OCCOCCOc2ccc(Br)cc2/C=N\Nc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C24H24BrN3O5/c1-18-3-2-4-23(15-18)32-13-11-31-12-14-33-24-10-5-20(25)16-19(24)17-26-27-21-6-8-22(9-7-21)28(29)30/h2-10,15-17,27H,11-14H2,1H3/b26-17-
InChIKeyFYCDQLOAVGDRDE-ONUIUJJFSA-N
XLogP5.59
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.38
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylideneamino]-4-nitroaniline
CID 3656315
N-[[2-[3-(4-chloro-3-methylphenoxy)propoxy]phenyl]methylideneamino]-4-nitroaniline
CID 3357833
N-[[5-chloro-2-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-4-nitroaniline
CID 3613123
N-[(E)-(3-butoxyphenyl)methylideneamino]-4-nitroaniline
CID 110506439
N-[(Z)-[5-bromo-2-[2-(2-phenoxyethoxy)ethoxy]phenyl]methylideneamino]acetamide
CID 6262095
N-[[2-[3-(2-methylphenoxy)propoxy]phenyl]methylideneamino]-4-nitroaniline
CID 3666072
3-[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20991576
N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[2-(3-methylphenoxy)acetyl]amino]acetamide
CID 97034194
2-[4-bromo-2-[(Z)-[(4-bromophenyl)hydrazinylidene]methyl]phenoxy]acetonitrile
CID 51427306
2-[4-bromo-2-[(phenylhydrazinylidene)methyl]phenoxy]acetonitrile
CID 169382164
1-[2-(3-methylphenoxy)ethoxy]-2-nitrobenzene
CID 112781476
N-[(E)-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 126267751

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[5-bromo-2-[2-[2-(3-methylphenoxy)ethoxy]ethoxy]phenyl]methylideneamino]-4-nitroaniline?
The IUPAC name of N-[(Z)-[5-bromo-2-[2-[2-(3-methylphenoxy)ethoxy]ethoxy]phenyl]methylideneamino]-4-nitroaniline (CID 6087109) is N-[(Z)-[5-bromo-2-[2-[2-(3-methylphenoxy)ethoxy]ethoxy]phenyl]methylideneamino]-4-nitroaniline.
What is the SMILES notation for N-[(Z)-[5-bromo-2-[2-[2-(3-methylphenoxy)ethoxy]ethoxy]phenyl]methylideneamino]-4-nitroaniline?
The canonical SMILES for N-[(Z)-[5-bromo-2-[2-[2-(3-methylphenoxy)ethoxy]ethoxy]phenyl]methylideneamino]-4-nitroaniline is Cc1cccc(OCCOCCOc2ccc(Br)cc2/C=N\Nc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-[(Z)-[5-bromo-2-[2-[2-(3-methylphenoxy)ethoxy]ethoxy]phenyl]methylideneamino]-4-nitroaniline?
The InChIKey is FYCDQLOAVGDRDE-ONUIUJJFSA-N. The full InChI is InChI=1S/C24H24BrN3O5/c1-18-3-2-4-23(15-18)32-13-11-31-12-14-33-24-10-5-20(25)16-19(24)17-26-27-21-6-8-22(9-7-21)28(29)30/h2-10,15-17,27H,11-14H2,1H3/b26-17-.
What are the key properties of N-[(Z)-[5-bromo-2-[2-[2-(3-methylphenoxy)ethoxy]ethoxy]phenyl]methylideneamino]-4-nitroaniline?
N-[(Z)-[5-bromo-2-[2-[2-(3-methylphenoxy)ethoxy]ethoxy]phenyl]methylideneamino]-4-nitroaniline has a molecular weight of 514.38 g/mol, XLogP of 5.59, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[5-bromo-2-[2-[2-(3-methylphenoxy)ethoxy]ethoxy]phenyl]methylideneamino]-4-nitroaniline is sourced from PubChem (CID 6087109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).