N-[3-[(5-chloro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide

C20H13ClN2O2 — CID 58337442

IUPACN-[3-[(5-chloro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide
SMILESC#Cc1cccc(C(=O)Nc2cccc(Oc3cncc(Cl)c3)c2)c1
InChIInChI=1S/C20H13ClN2O2/c1-2-14-5-3-6-15(9-14)20(24)23-17-7-4-8-18(11-17)25-19-10-16(21)12-22-13-19/h1,3-13H,(H,23,24)
InChIKeyACJXHGWRNUQEIN-UHFFFAOYSA-N
MW348.79 g/mol
LogP4.76
Rot. Bonds4

About N-[3-[(5-chloro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide

N-[3-[(5-chloro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide (PubChem CID 58337442) has the molecular formula C20H13ClN2O2 and a molecular weight of 348.79 g/mol. Its IUPAC name is N-[3-[(5-chloro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide.

Molecular Properties

Compound NameN-[3-[(5-chloro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide
PubChem CID58337442
Molecular FormulaC20H13ClN2O2
Molecular Weight348.79 g/mol
Exact Mass348.07
IUPAC NameN-[3-[(5-chloro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide
SMILESC#Cc1cccc(C(=O)Nc2cccc(Oc3cncc(Cl)c3)c2)c1
InChIInChI=1S/C20H13ClN2O2/c1-2-14-5-3-6-15(9-14)20(24)23-17-7-4-8-18(11-17)25-19-10-16(21)12-22-13-19/h1,3-13H,(H,23,24)
InChIKeyACJXHGWRNUQEIN-UHFFFAOYSA-N
XLogP4.76
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-chloro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide?
The IUPAC name of N-[3-[(5-chloro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide (CID 58337442) is N-[3-[(5-chloro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide.
What is the SMILES notation for N-[3-[(5-chloro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide?
The canonical SMILES for N-[3-[(5-chloro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide is C#Cc1cccc(C(=O)Nc2cccc(Oc3cncc(Cl)c3)c2)c1.
What is the InChIKey of N-[3-[(5-chloro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide?
The InChIKey is ACJXHGWRNUQEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN2O2/c1-2-14-5-3-6-15(9-14)20(24)23-17-7-4-8-18(11-17)25-19-10-16(21)12-22-13-19/h1,3-13H,(H,23,24).
What are the key properties of N-[3-[(5-chloro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide?
N-[3-[(5-chloro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide has a molecular weight of 348.79 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-chloro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide is sourced from PubChem (CID 58337442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).