2-(3-chloro-5-phenylphenyl)-4-nitro-1-propan-2-yloxybenzene

C21H18ClNO3 — CID 71746050

IUPAC2-(3-chloro-5-phenylphenyl)-4-nitro-1-propan-2-yloxybenzene
SMILESCC(C)Oc1ccc([N+](=O)[O-])cc1-c1cc(Cl)cc(-c2ccccc2)c1
InChIInChI=1S/C21H18ClNO3/c1-14(2)26-21-9-8-19(23(24)25)13-20(21)17-10-16(11-18(22)12-17)15-6-4-3-5-7-15/h3-14H,1-2H3
InChIKeySKHDSJPOXKODST-UHFFFAOYSA-N
MW367.83 g/mol
LogP6.37
Rot. Bonds5

About 2-(3-chloro-5-phenylphenyl)-4-nitro-1-propan-2-yloxybenzene

2-(3-chloro-5-phenylphenyl)-4-nitro-1-propan-2-yloxybenzene (PubChem CID 71746050) has the molecular formula C21H18ClNO3 and a molecular weight of 367.83 g/mol. Its IUPAC name is 2-(3-chloro-5-phenylphenyl)-4-nitro-1-propan-2-yloxybenzene.

Molecular Properties

Compound Name2-(3-chloro-5-phenylphenyl)-4-nitro-1-propan-2-yloxybenzene
PubChem CID71746050
Molecular FormulaC21H18ClNO3
Molecular Weight367.83 g/mol
Exact Mass367.10
IUPAC Name2-(3-chloro-5-phenylphenyl)-4-nitro-1-propan-2-yloxybenzene
SMILESCC(C)Oc1ccc([N+](=O)[O-])cc1-c1cc(Cl)cc(-c2ccccc2)c1
InChIInChI=1S/C21H18ClNO3/c1-14(2)26-21-9-8-19(23(24)25)13-20(21)17-10-16(11-18(22)12-17)15-6-4-3-5-7-15/h3-14H,1-2H3
InChIKeySKHDSJPOXKODST-UHFFFAOYSA-N
XLogP6.37
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 ≤ 56.37
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-5-phenylphenyl)-4-nitro-1-propan-2-yloxybenzene?
The IUPAC name of 2-(3-chloro-5-phenylphenyl)-4-nitro-1-propan-2-yloxybenzene (CID 71746050) is 2-(3-chloro-5-phenylphenyl)-4-nitro-1-propan-2-yloxybenzene.
What is the SMILES notation for 2-(3-chloro-5-phenylphenyl)-4-nitro-1-propan-2-yloxybenzene?
The canonical SMILES for 2-(3-chloro-5-phenylphenyl)-4-nitro-1-propan-2-yloxybenzene is CC(C)Oc1ccc([N+](=O)[O-])cc1-c1cc(Cl)cc(-c2ccccc2)c1.
What is the InChIKey of 2-(3-chloro-5-phenylphenyl)-4-nitro-1-propan-2-yloxybenzene?
The InChIKey is SKHDSJPOXKODST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO3/c1-14(2)26-21-9-8-19(23(24)25)13-20(21)17-10-16(11-18(22)12-17)15-6-4-3-5-7-15/h3-14H,1-2H3.
What are the key properties of 2-(3-chloro-5-phenylphenyl)-4-nitro-1-propan-2-yloxybenzene?
2-(3-chloro-5-phenylphenyl)-4-nitro-1-propan-2-yloxybenzene has a molecular weight of 367.83 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-5-phenylphenyl)-4-nitro-1-propan-2-yloxybenzene is sourced from PubChem (CID 71746050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).