2-chloro-4-[(2-methoxyphenyl)-(4-methylphenyl)methyl]-1-nitrobenzene

C21H18ClNO3 — CID 3772292

IUPAC2-chloro-4-[(2-methoxyphenyl)-(4-methylphenyl)methyl]-1-nitrobenzene
SMILESCOc1ccccc1C(c1ccc(C)cc1)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C21H18ClNO3/c1-14-7-9-15(10-8-14)21(17-5-3-4-6-20(17)26-2)16-11-12-19(23(24)25)18(22)13-16/h3-13,21H,1-2H3
InChIKeyIRPKFQPUHYZUIJ-UHFFFAOYSA-N
MW367.83 g/mol
LogP5.75
Rot. Bonds5

About 2-chloro-4-[(2-methoxyphenyl)-(4-methylphenyl)methyl]-1-nitrobenzene

2-chloro-4-[(2-methoxyphenyl)-(4-methylphenyl)methyl]-1-nitrobenzene (PubChem CID 3772292) has the molecular formula C21H18ClNO3 and a molecular weight of 367.83 g/mol. Its IUPAC name is 2-chloro-4-[(2-methoxyphenyl)-(4-methylphenyl)methyl]-1-nitrobenzene.

Molecular Properties

Compound Name2-chloro-4-[(2-methoxyphenyl)-(4-methylphenyl)methyl]-1-nitrobenzene
PubChem CID3772292
Molecular FormulaC21H18ClNO3
Molecular Weight367.83 g/mol
Exact Mass367.10
IUPAC Name2-chloro-4-[(2-methoxyphenyl)-(4-methylphenyl)methyl]-1-nitrobenzene
SMILESCOc1ccccc1C(c1ccc(C)cc1)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C21H18ClNO3/c1-14-7-9-15(10-8-14)21(17-5-3-4-6-20(17)26-2)16-11-12-19(23(24)25)18(22)13-16/h3-13,21H,1-2H3
InChIKeyIRPKFQPUHYZUIJ-UHFFFAOYSA-N
XLogP5.75
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.83
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(3-chloro-4-nitrophenyl)ethanamine
CID 96955788
1-[2-(3-chloro-4-nitrophenoxy)phenyl]-N-methylethanamine
CID 62111941
3-chloro-N-[(2-methoxy-5-methylphenyl)methyl]-4-nitroaniline
CID 82865332
2-(3-chloro-4-nitrophenyl)-3-methylbutanenitrile
CID 13265134
N-[(4-chlorophenyl)-(2-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 122208016
(1R)-1-[2-(5-methyl-2-nitrophenoxy)phenyl]ethanol
CID 78941825
(2-methoxyphenyl)-(3-methyl-5-nitrophenyl)methanamine
CID 43825492
(1S)-1-[2-(5-methyl-2-nitrophenoxy)phenyl]ethanol
CID 63374737
1-(2-methoxy-5-methylphenyl)-2-(2-nitrophenyl)ethanamine
CID 62504909
(1R)-1-[3-chloro-4-(2-nitrophenoxy)phenyl]ethanol
CID 63374618
N-[1-(2-methoxy-4-methylphenyl)ethyl]-2-nitroaniline
CID 43785497
(S)-(2,4-dimethoxyphenyl)-(3-methyl-4-nitrophenyl)methanol
CID 100804148

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-methoxyphenyl)-(4-methylphenyl)methyl]-1-nitrobenzene?
The IUPAC name of 2-chloro-4-[(2-methoxyphenyl)-(4-methylphenyl)methyl]-1-nitrobenzene (CID 3772292) is 2-chloro-4-[(2-methoxyphenyl)-(4-methylphenyl)methyl]-1-nitrobenzene.
What is the SMILES notation for 2-chloro-4-[(2-methoxyphenyl)-(4-methylphenyl)methyl]-1-nitrobenzene?
The canonical SMILES for 2-chloro-4-[(2-methoxyphenyl)-(4-methylphenyl)methyl]-1-nitrobenzene is COc1ccccc1C(c1ccc(C)cc1)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 2-chloro-4-[(2-methoxyphenyl)-(4-methylphenyl)methyl]-1-nitrobenzene?
The InChIKey is IRPKFQPUHYZUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO3/c1-14-7-9-15(10-8-14)21(17-5-3-4-6-20(17)26-2)16-11-12-19(23(24)25)18(22)13-16/h3-13,21H,1-2H3.
What are the key properties of 2-chloro-4-[(2-methoxyphenyl)-(4-methylphenyl)methyl]-1-nitrobenzene?
2-chloro-4-[(2-methoxyphenyl)-(4-methylphenyl)methyl]-1-nitrobenzene has a molecular weight of 367.83 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2-methoxyphenyl)-(4-methylphenyl)methyl]-1-nitrobenzene is sourced from PubChem (CID 3772292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).