3-[(2,3-dichlorophenyl)methyl]-2-methoxy-4-[(4-nitrophenyl)methyl]pyridine

C20H16Cl2N2O3 — CID 154282912

IUPAC3-[(2,3-dichlorophenyl)methyl]-2-methoxy-4-[(4-nitrophenyl)methyl]pyridine
SMILESCOc1nccc(Cc2ccc([N+](=O)[O-])cc2)c1Cc1cccc(Cl)c1Cl
InChIInChI=1S/C20H16Cl2N2O3/c1-27-20-17(12-15-3-2-4-18(21)19(15)22)14(9-10-23-20)11-13-5-7-16(8-6-13)24(25)26/h2-10H,11-12H2,1H3
InChIKeyPEFBFBWZYCOOHQ-UHFFFAOYSA-N
MW403.27 g/mol
LogP5.49
Rot. Bonds6

About 3-[(2,3-dichlorophenyl)methyl]-2-methoxy-4-[(4-nitrophenyl)methyl]pyridine

3-[(2,3-dichlorophenyl)methyl]-2-methoxy-4-[(4-nitrophenyl)methyl]pyridine (PubChem CID 154282912) has the molecular formula C20H16Cl2N2O3 and a molecular weight of 403.27 g/mol. Its IUPAC name is 3-[(2,3-dichlorophenyl)methyl]-2-methoxy-4-[(4-nitrophenyl)methyl]pyridine.

Molecular Properties

Compound Name3-[(2,3-dichlorophenyl)methyl]-2-methoxy-4-[(4-nitrophenyl)methyl]pyridine
PubChem CID154282912
Molecular FormulaC20H16Cl2N2O3
Molecular Weight403.27 g/mol
Exact Mass402.05
IUPAC Name3-[(2,3-dichlorophenyl)methyl]-2-methoxy-4-[(4-nitrophenyl)methyl]pyridine
SMILESCOc1nccc(Cc2ccc([N+](=O)[O-])cc2)c1Cc1cccc(Cl)c1Cl
InChIInChI=1S/C20H16Cl2N2O3/c1-27-20-17(12-15-3-2-4-18(21)19(15)22)14(9-10-23-20)11-13-5-7-16(8-6-13)24(25)26/h2-10H,11-12H2,1H3
InChIKeyPEFBFBWZYCOOHQ-UHFFFAOYSA-N
XLogP5.49
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.27
LogP ≤ 55.49
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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Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dichlorophenyl)methyl]-2-methoxy-4-[(4-nitrophenyl)methyl]pyridine?
The IUPAC name of 3-[(2,3-dichlorophenyl)methyl]-2-methoxy-4-[(4-nitrophenyl)methyl]pyridine (CID 154282912) is 3-[(2,3-dichlorophenyl)methyl]-2-methoxy-4-[(4-nitrophenyl)methyl]pyridine.
What is the SMILES notation for 3-[(2,3-dichlorophenyl)methyl]-2-methoxy-4-[(4-nitrophenyl)methyl]pyridine?
The canonical SMILES for 3-[(2,3-dichlorophenyl)methyl]-2-methoxy-4-[(4-nitrophenyl)methyl]pyridine is COc1nccc(Cc2ccc([N+](=O)[O-])cc2)c1Cc1cccc(Cl)c1Cl.
What is the InChIKey of 3-[(2,3-dichlorophenyl)methyl]-2-methoxy-4-[(4-nitrophenyl)methyl]pyridine?
The InChIKey is PEFBFBWZYCOOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O3/c1-27-20-17(12-15-3-2-4-18(21)19(15)22)14(9-10-23-20)11-13-5-7-16(8-6-13)24(25)26/h2-10H,11-12H2,1H3.
What are the key properties of 3-[(2,3-dichlorophenyl)methyl]-2-methoxy-4-[(4-nitrophenyl)methyl]pyridine?
3-[(2,3-dichlorophenyl)methyl]-2-methoxy-4-[(4-nitrophenyl)methyl]pyridine has a molecular weight of 403.27 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dichlorophenyl)methyl]-2-methoxy-4-[(4-nitrophenyl)methyl]pyridine is sourced from PubChem (CID 154282912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).