N-[[2-[3-(4-chloro-3-methylphenoxy)propoxy]phenyl]methylideneamino]-4-nitroaniline

C23H22ClN3O4 — CID 3357833

IUPACN-[[2-[3-(4-chloro-3-methylphenoxy)propoxy]phenyl]methylideneamino]-4-nitroaniline
SMILESCc1cc(OCCCOc2ccccc2C=NNc2ccc([N+](=O)[O-])cc2)ccc1Cl
InChIInChI=1S/C23H22ClN3O4/c1-17-15-21(11-12-22(17)24)30-13-4-14-31-23-6-3-2-5-18(23)16-25-26-19-7-9-20(10-8-19)27(28)29/h2-3,5-12,15-16,26H,4,13-14H2,1H3
InChIKeyRUAKEVKLRHDZSC-UHFFFAOYSA-N
MW439.90 g/mol
LogP5.85
Rot. Bonds10

About N-[[2-[3-(4-chloro-3-methylphenoxy)propoxy]phenyl]methylideneamino]-4-nitroaniline

N-[[2-[3-(4-chloro-3-methylphenoxy)propoxy]phenyl]methylideneamino]-4-nitroaniline (PubChem CID 3357833) has the molecular formula C23H22ClN3O4 and a molecular weight of 439.90 g/mol. Its IUPAC name is N-[[2-[3-(4-chloro-3-methylphenoxy)propoxy]phenyl]methylideneamino]-4-nitroaniline.

Molecular Properties

Compound NameN-[[2-[3-(4-chloro-3-methylphenoxy)propoxy]phenyl]methylideneamino]-4-nitroaniline
PubChem CID3357833
Molecular FormulaC23H22ClN3O4
Molecular Weight439.90 g/mol
Exact Mass439.13
IUPAC NameN-[[2-[3-(4-chloro-3-methylphenoxy)propoxy]phenyl]methylideneamino]-4-nitroaniline
SMILESCc1cc(OCCCOc2ccccc2C=NNc2ccc([N+](=O)[O-])cc2)ccc1Cl
InChIInChI=1S/C23H22ClN3O4/c1-17-15-21(11-12-22(17)24)30-13-4-14-31-23-6-3-2-5-18(23)16-25-26-19-7-9-20(10-8-19)27(28)29/h2-3,5-12,15-16,26H,4,13-14H2,1H3
InChIKeyRUAKEVKLRHDZSC-UHFFFAOYSA-N
XLogP5.85
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.90
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[3-(2-methylphenoxy)propoxy]phenyl]methylideneamino]-4-nitroaniline
CID 3666072
N-[[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylideneamino]-4-nitroaniline
CID 3656315
N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-nitroaniline
CID 96881846
N-[[5-chloro-2-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-4-nitroaniline
CID 3613123
N-[[2-[3-(4-ethylphenoxy)propoxy]-3-methoxyphenyl]methylideneamino]-4-nitroaniline
CID 3972292
N-[(E)-(3-butoxyphenyl)methylideneamino]-4-nitroaniline
CID 110506439
N-[(E)-[2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-4-nitroaniline
CID 27235822
N-[(2-butoxyphenyl)methylideneamino]-5-nitropyridin-2-amine
CID 3637125
N-[(Z)-[5-bromo-2-[2-[2-(3-methylphenoxy)ethoxy]ethoxy]phenyl]methylideneamino]-4-nitroaniline
CID 6087109
4-nitro-N-[(E)-[4-(3-phenylpropoxy)phenyl]methylideneamino]aniline
CID 110506375
4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide
CID 42991420
[[5-chloro-2-[3-(4-chloro-3-methylphenoxy)propoxy]phenyl]methylideneamino]urea
CID 3559416

Frequently Asked Questions

What is the IUPAC name of N-[[2-[3-(4-chloro-3-methylphenoxy)propoxy]phenyl]methylideneamino]-4-nitroaniline?
The IUPAC name of N-[[2-[3-(4-chloro-3-methylphenoxy)propoxy]phenyl]methylideneamino]-4-nitroaniline (CID 3357833) is N-[[2-[3-(4-chloro-3-methylphenoxy)propoxy]phenyl]methylideneamino]-4-nitroaniline.
What is the SMILES notation for N-[[2-[3-(4-chloro-3-methylphenoxy)propoxy]phenyl]methylideneamino]-4-nitroaniline?
The canonical SMILES for N-[[2-[3-(4-chloro-3-methylphenoxy)propoxy]phenyl]methylideneamino]-4-nitroaniline is Cc1cc(OCCCOc2ccccc2C=NNc2ccc([N+](=O)[O-])cc2)ccc1Cl.
What is the InChIKey of N-[[2-[3-(4-chloro-3-methylphenoxy)propoxy]phenyl]methylideneamino]-4-nitroaniline?
The InChIKey is RUAKEVKLRHDZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O4/c1-17-15-21(11-12-22(17)24)30-13-4-14-31-23-6-3-2-5-18(23)16-25-26-19-7-9-20(10-8-19)27(28)29/h2-3,5-12,15-16,26H,4,13-14H2,1H3.
What are the key properties of N-[[2-[3-(4-chloro-3-methylphenoxy)propoxy]phenyl]methylideneamino]-4-nitroaniline?
N-[[2-[3-(4-chloro-3-methylphenoxy)propoxy]phenyl]methylideneamino]-4-nitroaniline has a molecular weight of 439.90 g/mol, XLogP of 5.85, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[3-(4-chloro-3-methylphenoxy)propoxy]phenyl]methylideneamino]-4-nitroaniline is sourced from PubChem (CID 3357833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).