1,3-dichloro-2-(4-methoxy-3-propan-2-ylphenoxy)-4-nitrobenzene

C16H15Cl2NO4 — CID 91056227

IUPAC1,3-dichloro-2-(4-methoxy-3-propan-2-ylphenoxy)-4-nitrobenzene
SMILESCOc1ccc(Oc2c(Cl)ccc([N+](=O)[O-])c2Cl)cc1C(C)C
InChIInChI=1S/C16H15Cl2NO4/c1-9(2)11-8-10(4-7-14(11)22-3)23-16-12(17)5-6-13(15(16)18)19(20)21/h4-9H,1-3H3
InChIKeyGKNXMPNTZYBZPN-UHFFFAOYSA-N
MW356.21 g/mol
LogP5.83
Rot. Bonds5

About 1,3-dichloro-2-(4-methoxy-3-propan-2-ylphenoxy)-4-nitrobenzene

1,3-dichloro-2-(4-methoxy-3-propan-2-ylphenoxy)-4-nitrobenzene (PubChem CID 91056227) has the molecular formula C16H15Cl2NO4 and a molecular weight of 356.21 g/mol. Its IUPAC name is 1,3-dichloro-2-(4-methoxy-3-propan-2-ylphenoxy)-4-nitrobenzene.

Molecular Properties

Compound Name1,3-dichloro-2-(4-methoxy-3-propan-2-ylphenoxy)-4-nitrobenzene
PubChem CID91056227
Molecular FormulaC16H15Cl2NO4
Molecular Weight356.21 g/mol
Exact Mass355.04
IUPAC Name1,3-dichloro-2-(4-methoxy-3-propan-2-ylphenoxy)-4-nitrobenzene
SMILESCOc1ccc(Oc2c(Cl)ccc([N+](=O)[O-])c2Cl)cc1C(C)C
InChIInChI=1S/C16H15Cl2NO4/c1-9(2)11-8-10(4-7-14(11)22-3)23-16-12(17)5-6-13(15(16)18)19(20)21/h4-9H,1-3H3
InChIKeyGKNXMPNTZYBZPN-UHFFFAOYSA-N
XLogP5.83
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.21
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-butan-2-yl-4-methoxyphenoxy)-1,3-dichloro-5-nitrobenzene
CID 25180784
[2,4-dibromo-3-(4-methoxy-3-propan-2-ylphenoxy)-6-nitrophenyl]-phenylmethanone
CID 141017959
4-chloro-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-nitrobenzamide
CID 27677633
[2,4-dichloro-3-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-[4-(4-methylphenyl)piperazin-1-yl]methanone
CID 155781686
2-chloro-6-methoxy-3-nitrobenzenethiol
CID 170559954
(2,6-dichloro-4-nitrophenyl)-(4-methoxy-3-propan-2-ylphenyl)methanone
CID 54523915
(1S)-1-[2-(4-methoxy-3-nitrophenoxy)phenyl]ethanol
CID 103201808
(1R)-1-[2-(4-methoxy-3-nitrophenoxy)phenyl]ethanamine
CID 103201771
3-[2,4-dichloro-3-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-1-(1-methylsulfonylpiperidin-4-yl)propan-1-one
CID 167634205
4-(4-chloro-2-fluorophenoxy)-2-methoxy-1-nitrobenzene
CID 131877853
4-(4-methoxy-3-propan-2-ylphenoxy)-N,3,5-trimethylaniline
CID 11779514
1-[2-(3-chloro-4-nitrophenoxy)phenyl]-N-methylethanamine
CID 62111941

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-(4-methoxy-3-propan-2-ylphenoxy)-4-nitrobenzene?
The IUPAC name of 1,3-dichloro-2-(4-methoxy-3-propan-2-ylphenoxy)-4-nitrobenzene (CID 91056227) is 1,3-dichloro-2-(4-methoxy-3-propan-2-ylphenoxy)-4-nitrobenzene.
What is the SMILES notation for 1,3-dichloro-2-(4-methoxy-3-propan-2-ylphenoxy)-4-nitrobenzene?
The canonical SMILES for 1,3-dichloro-2-(4-methoxy-3-propan-2-ylphenoxy)-4-nitrobenzene is COc1ccc(Oc2c(Cl)ccc([N+](=O)[O-])c2Cl)cc1C(C)C.
What is the InChIKey of 1,3-dichloro-2-(4-methoxy-3-propan-2-ylphenoxy)-4-nitrobenzene?
The InChIKey is GKNXMPNTZYBZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO4/c1-9(2)11-8-10(4-7-14(11)22-3)23-16-12(17)5-6-13(15(16)18)19(20)21/h4-9H,1-3H3.
What are the key properties of 1,3-dichloro-2-(4-methoxy-3-propan-2-ylphenoxy)-4-nitrobenzene?
1,3-dichloro-2-(4-methoxy-3-propan-2-ylphenoxy)-4-nitrobenzene has a molecular weight of 356.21 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-(4-methoxy-3-propan-2-ylphenoxy)-4-nitrobenzene is sourced from PubChem (CID 91056227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).