N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline

C27H23ClN2O5 — CID 126115684

IUPACN-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
SMILESCOc1cc(CNc2ccc(Oc3ccccc3)cc2)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H23ClN2O5/c1-33-26-16-20(15-25(28)27(26)34-18-19-7-11-22(12-8-19)30(31)32)17-29-21-9-13-24(14-10-21)35-23-5-3-2-4-6-23/h2-16,29H,17-18H2,1H3
InChIKeyCCGHJAWJSIASHG-UHFFFAOYSA-N
MW490.94 g/mol
LogP7.24
Rot. Bonds10

About N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline

N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline (PubChem CID 126115684) has the molecular formula C27H23ClN2O5 and a molecular weight of 490.94 g/mol. Its IUPAC name is N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline.

Molecular Properties

Compound NameN-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
PubChem CID126115684
Molecular FormulaC27H23ClN2O5
Molecular Weight490.94 g/mol
Exact Mass490.13
IUPAC NameN-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
SMILESCOc1cc(CNc2ccc(Oc3ccccc3)cc2)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H23ClN2O5/c1-33-26-16-20(15-25(28)27(26)34-18-19-7-11-22(12-8-19)30(31)32)17-29-21-9-13-24(14-10-21)35-23-5-3-2-4-6-23/h2-16,29H,17-18H2,1H3
InChIKeyCCGHJAWJSIASHG-UHFFFAOYSA-N
XLogP7.24
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.94
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline
CID 126119651
N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126122048
N-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenoxyaniline
CID 126121340
N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 4717711
N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17292437
N-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylaniline
CID 126116419
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4717862
N-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-methoxyaniline
CID 126123595
4-ethoxy-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126121890
N-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline
CID 126116072
N-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126125539
N-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline
CID 126121029

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline?
The IUPAC name of N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline (CID 126115684) is N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline.
What is the SMILES notation for N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline?
The canonical SMILES for N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline is COc1cc(CNc2ccc(Oc3ccccc3)cc2)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline?
The InChIKey is CCGHJAWJSIASHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O5/c1-33-26-16-20(15-25(28)27(26)34-18-19-7-11-22(12-8-19)30(31)32)17-29-21-9-13-24(14-10-21)35-23-5-3-2-4-6-23/h2-16,29H,17-18H2,1H3.
What are the key properties of N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline?
N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline has a molecular weight of 490.94 g/mol, XLogP of 7.24, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline is sourced from PubChem (CID 126115684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).