2-[[4-(2-chloro-5-phenoxy-3-pyridinyl)phenoxy]methyl]cyclopropane-1-carboxylic acid

C22H18ClNO4 — CID 118947351

IUPAC2-[[4-(2-chloro-5-phenoxy-3-pyridinyl)phenoxy]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1COc1ccc(-c2cc(Oc3ccccc3)cnc2Cl)cc1
InChIInChI=1S/C22H18ClNO4/c23-21-19(11-18(12-24-21)28-17-4-2-1-3-5-17)14-6-8-16(9-7-14)27-13-15-10-20(15)22(25)26/h1-9,11-12,15,20H,10,13H2,(H,25,26)
InChIKeyILJIVYDIFFKWSF-UHFFFAOYSA-N
MW395.84 g/mol
LogP5.29
Rot. Bonds7

About 2-[[4-(2-chloro-5-phenoxy-3-pyridinyl)phenoxy]methyl]cyclopropane-1-carboxylic acid

2-[[4-(2-chloro-5-phenoxy-3-pyridinyl)phenoxy]methyl]cyclopropane-1-carboxylic acid (PubChem CID 118947351) has the molecular formula C22H18ClNO4 and a molecular weight of 395.84 g/mol. Its IUPAC name is 2-[[4-(2-chloro-5-phenoxy-3-pyridinyl)phenoxy]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(2-chloro-5-phenoxy-3-pyridinyl)phenoxy]methyl]cyclopropane-1-carboxylic acid
PubChem CID118947351
Molecular FormulaC22H18ClNO4
Molecular Weight395.84 g/mol
Exact Mass395.09
IUPAC Name2-[[4-(2-chloro-5-phenoxy-3-pyridinyl)phenoxy]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1COc1ccc(-c2cc(Oc3ccccc3)cnc2Cl)cc1
InChIInChI=1S/C22H18ClNO4/c23-21-19(11-18(12-24-21)28-17-4-2-1-3-5-17)14-6-8-16(9-7-14)27-13-15-10-20(15)22(25)26/h1-9,11-12,15,20H,10,13H2,(H,25,26)
InChIKeyILJIVYDIFFKWSF-UHFFFAOYSA-N
XLogP5.29
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.84
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chloro-5-phenoxy-3-pyridinyl)phenoxy]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[[4-(2-chloro-5-phenoxy-3-pyridinyl)phenoxy]methyl]cyclopropane-1-carboxylic acid (CID 118947351) is 2-[[4-(2-chloro-5-phenoxy-3-pyridinyl)phenoxy]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[[4-(2-chloro-5-phenoxy-3-pyridinyl)phenoxy]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[[4-(2-chloro-5-phenoxy-3-pyridinyl)phenoxy]methyl]cyclopropane-1-carboxylic acid is O=C(O)C1CC1COc1ccc(-c2cc(Oc3ccccc3)cnc2Cl)cc1.
What is the InChIKey of 2-[[4-(2-chloro-5-phenoxy-3-pyridinyl)phenoxy]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is ILJIVYDIFFKWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO4/c23-21-19(11-18(12-24-21)28-17-4-2-1-3-5-17)14-6-8-16(9-7-14)27-13-15-10-20(15)22(25)26/h1-9,11-12,15,20H,10,13H2,(H,25,26).
What are the key properties of 2-[[4-(2-chloro-5-phenoxy-3-pyridinyl)phenoxy]methyl]cyclopropane-1-carboxylic acid?
2-[[4-(2-chloro-5-phenoxy-3-pyridinyl)phenoxy]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 395.84 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-chloro-5-phenoxy-3-pyridinyl)phenoxy]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 118947351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).