4-[(4-chlorophenyl)methoxy]-N-[(4-chlorophenyl)methyl]-3-nitroaniline

C20H16Cl2N2O3 — CID 134090018

IUPAC4-[(4-chlorophenyl)methoxy]-N-[(4-chlorophenyl)methyl]-3-nitroaniline
SMILESO=[N+]([O-])c1cc(NCc2ccc(Cl)cc2)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C20H16Cl2N2O3/c21-16-5-1-14(2-6-16)12-23-18-9-10-20(19(11-18)24(25)26)27-13-15-3-7-17(22)8-4-15/h1-11,23H,12-13H2
InChIKeyWWEAXVQSXPIULD-UHFFFAOYSA-N
MW403.27 g/mol
LogP6.09
Rot. Bonds7

About 4-[(4-chlorophenyl)methoxy]-N-[(4-chlorophenyl)methyl]-3-nitroaniline

4-[(4-chlorophenyl)methoxy]-N-[(4-chlorophenyl)methyl]-3-nitroaniline (PubChem CID 134090018) has the molecular formula C20H16Cl2N2O3 and a molecular weight of 403.27 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methoxy]-N-[(4-chlorophenyl)methyl]-3-nitroaniline.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methoxy]-N-[(4-chlorophenyl)methyl]-3-nitroaniline
PubChem CID134090018
Molecular FormulaC20H16Cl2N2O3
Molecular Weight403.27 g/mol
Exact Mass402.05
IUPAC Name4-[(4-chlorophenyl)methoxy]-N-[(4-chlorophenyl)methyl]-3-nitroaniline
SMILESO=[N+]([O-])c1cc(NCc2ccc(Cl)cc2)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C20H16Cl2N2O3/c21-16-5-1-14(2-6-16)12-23-18-9-10-20(19(11-18)24(25)26)27-13-15-3-7-17(22)8-4-15/h1-11,23H,12-13H2
InChIKeyWWEAXVQSXPIULD-UHFFFAOYSA-N
XLogP6.09
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.27
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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-[(4-chlorophenyl)methyl]-4-fluoro-3-nitroaniline
CID 43232414
4-bromo-N-[(4-chlorophenyl)methyl]-3-nitroaniline
CID 79767302
4-(bromomethyl)-1-[(4-chlorophenyl)methoxy]-2-nitrobenzene
CID 43141653
N-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-chloroaniline
CID 126184947
4-chloro-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126182001
4-(chloromethyl)-2-[(4-chlorophenyl)methoxy]-1-nitrobenzene
CID 62115209
3-chloro-N-[[4-(methoxymethyl)phenyl]methyl]-4-nitroaniline
CID 82865316
2-[4-[(4-chloro-2-nitrophenoxy)methyl]phenyl]acetonitrile
CID 19050150
N-[(3-nitro-4-phenylmethoxyphenyl)methyl]-1-phenylmethanamine
CID 69126091
1-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-2-methylpropan-1-one
CID 110311922
N-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline
CID 126125583
2-(4-chloro-2-nitrophenoxy)-N-(4-chlorophenyl)acetamide
CID 7991150

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methoxy]-N-[(4-chlorophenyl)methyl]-3-nitroaniline?
The IUPAC name of 4-[(4-chlorophenyl)methoxy]-N-[(4-chlorophenyl)methyl]-3-nitroaniline (CID 134090018) is 4-[(4-chlorophenyl)methoxy]-N-[(4-chlorophenyl)methyl]-3-nitroaniline.
What is the SMILES notation for 4-[(4-chlorophenyl)methoxy]-N-[(4-chlorophenyl)methyl]-3-nitroaniline?
The canonical SMILES for 4-[(4-chlorophenyl)methoxy]-N-[(4-chlorophenyl)methyl]-3-nitroaniline is O=[N+]([O-])c1cc(NCc2ccc(Cl)cc2)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methoxy]-N-[(4-chlorophenyl)methyl]-3-nitroaniline?
The InChIKey is WWEAXVQSXPIULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O3/c21-16-5-1-14(2-6-16)12-23-18-9-10-20(19(11-18)24(25)26)27-13-15-3-7-17(22)8-4-15/h1-11,23H,12-13H2.
What are the key properties of 4-[(4-chlorophenyl)methoxy]-N-[(4-chlorophenyl)methyl]-3-nitroaniline?
4-[(4-chlorophenyl)methoxy]-N-[(4-chlorophenyl)methyl]-3-nitroaniline has a molecular weight of 403.27 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methoxy]-N-[(4-chlorophenyl)methyl]-3-nitroaniline is sourced from PubChem (CID 134090018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).