3-[4-[4-(3-amino-2-chlorophenyl)-3-chloro-2-pyridinyl]-2-methoxyphenyl]propan-1-ol

C21H20Cl2N2O2 — CID 171815619

IUPAC3-[4-[4-(3-amino-2-chlorophenyl)-3-chloro-2-pyridinyl]-2-methoxyphenyl]propan-1-ol
SMILESCOc1cc(-c2nccc(-c3cccc(N)c3Cl)c2Cl)ccc1CCCO
InChIInChI=1S/C21H20Cl2N2O2/c1-27-18-12-14(8-7-13(18)4-3-11-26)21-20(23)16(9-10-25-21)15-5-2-6-17(24)19(15)22/h2,5-10,12,26H,3-4,11,24H2,1H3
InChIKeyVGXOADHBUMLMIO-UHFFFAOYSA-N
MW403.31 g/mol
LogP5.24
Rot. Bonds6

About 3-[4-[4-(3-amino-2-chlorophenyl)-3-chloro-2-pyridinyl]-2-methoxyphenyl]propan-1-ol

3-[4-[4-(3-amino-2-chlorophenyl)-3-chloro-2-pyridinyl]-2-methoxyphenyl]propan-1-ol (PubChem CID 171815619) has the molecular formula C21H20Cl2N2O2 and a molecular weight of 403.31 g/mol. Its IUPAC name is 3-[4-[4-(3-amino-2-chlorophenyl)-3-chloro-2-pyridinyl]-2-methoxyphenyl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[4-(3-amino-2-chlorophenyl)-3-chloro-2-pyridinyl]-2-methoxyphenyl]propan-1-ol
PubChem CID171815619
Molecular FormulaC21H20Cl2N2O2
Molecular Weight403.31 g/mol
Exact Mass402.09
IUPAC Name3-[4-[4-(3-amino-2-chlorophenyl)-3-chloro-2-pyridinyl]-2-methoxyphenyl]propan-1-ol
SMILESCOc1cc(-c2nccc(-c3cccc(N)c3Cl)c2Cl)ccc1CCCO
InChIInChI=1S/C21H20Cl2N2O2/c1-27-18-12-14(8-7-13(18)4-3-11-26)21-20(23)16(9-10-25-21)15-5-2-6-17(24)19(15)22/h2,5-10,12,26H,3-4,11,24H2,1H3
InChIKeyVGXOADHBUMLMIO-UHFFFAOYSA-N
XLogP5.24
TPSA68.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.31
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3-amino-2-chlorophenyl)-3-chloro-2-pyridinyl]-2-methoxyphenyl]propan-1-ol?
The IUPAC name of 3-[4-[4-(3-amino-2-chlorophenyl)-3-chloro-2-pyridinyl]-2-methoxyphenyl]propan-1-ol (CID 171815619) is 3-[4-[4-(3-amino-2-chlorophenyl)-3-chloro-2-pyridinyl]-2-methoxyphenyl]propan-1-ol.
What is the SMILES notation for 3-[4-[4-(3-amino-2-chlorophenyl)-3-chloro-2-pyridinyl]-2-methoxyphenyl]propan-1-ol?
The canonical SMILES for 3-[4-[4-(3-amino-2-chlorophenyl)-3-chloro-2-pyridinyl]-2-methoxyphenyl]propan-1-ol is COc1cc(-c2nccc(-c3cccc(N)c3Cl)c2Cl)ccc1CCCO.
What is the InChIKey of 3-[4-[4-(3-amino-2-chlorophenyl)-3-chloro-2-pyridinyl]-2-methoxyphenyl]propan-1-ol?
The InChIKey is VGXOADHBUMLMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O2/c1-27-18-12-14(8-7-13(18)4-3-11-26)21-20(23)16(9-10-25-21)15-5-2-6-17(24)19(15)22/h2,5-10,12,26H,3-4,11,24H2,1H3.
What are the key properties of 3-[4-[4-(3-amino-2-chlorophenyl)-3-chloro-2-pyridinyl]-2-methoxyphenyl]propan-1-ol?
3-[4-[4-(3-amino-2-chlorophenyl)-3-chloro-2-pyridinyl]-2-methoxyphenyl]propan-1-ol has a molecular weight of 403.31 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3-amino-2-chlorophenyl)-3-chloro-2-pyridinyl]-2-methoxyphenyl]propan-1-ol is sourced from PubChem (CID 171815619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).