2-chloro-3-[4-[2-(oxan-4-yloxy)ethoxy]phenyl]-1-benzofuran-5-carboxamide

C22H22ClNO5 — CID 146465907

IUPAC2-chloro-3-[4-[2-(oxan-4-yloxy)ethoxy]phenyl]-1-benzofuran-5-carboxamide
SMILESNC(=O)c1ccc2oc(Cl)c(-c3ccc(OCCOC4CCOCC4)cc3)c2c1
InChIInChI=1S/C22H22ClNO5/c23-21-20(18-13-15(22(24)25)3-6-19(18)29-21)14-1-4-16(5-2-14)27-11-12-28-17-7-9-26-10-8-17/h1-6,13,17H,7-12H2,(H2,24,25)
InChIKeyOBTWFINQWPHMPT-UHFFFAOYSA-N
MW415.87 g/mol
LogP4.43
Rot. Bonds7

About 2-chloro-3-[4-[2-(oxan-4-yloxy)ethoxy]phenyl]-1-benzofuran-5-carboxamide

2-chloro-3-[4-[2-(oxan-4-yloxy)ethoxy]phenyl]-1-benzofuran-5-carboxamide (PubChem CID 146465907) has the molecular formula C22H22ClNO5 and a molecular weight of 415.87 g/mol. Its IUPAC name is 2-chloro-3-[4-[2-(oxan-4-yloxy)ethoxy]phenyl]-1-benzofuran-5-carboxamide.

Molecular Properties

Compound Name2-chloro-3-[4-[2-(oxan-4-yloxy)ethoxy]phenyl]-1-benzofuran-5-carboxamide
PubChem CID146465907
Molecular FormulaC22H22ClNO5
Molecular Weight415.87 g/mol
Exact Mass415.12
IUPAC Name2-chloro-3-[4-[2-(oxan-4-yloxy)ethoxy]phenyl]-1-benzofuran-5-carboxamide
SMILESNC(=O)c1ccc2oc(Cl)c(-c3ccc(OCCOC4CCOCC4)cc3)c2c1
InChIInChI=1S/C22H22ClNO5/c23-21-20(18-13-15(22(24)25)3-6-19(18)29-21)14-1-4-16(5-2-14)27-11-12-28-17-7-9-26-10-8-17/h1-6,13,17H,7-12H2,(H2,24,25)
InChIKeyOBTWFINQWPHMPT-UHFFFAOYSA-N
XLogP4.43
TPSA83.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.87
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[4-[2-(oxan-4-yloxy)ethoxy]phenyl]-1-benzofuran-5-carboxamide?
The IUPAC name of 2-chloro-3-[4-[2-(oxan-4-yloxy)ethoxy]phenyl]-1-benzofuran-5-carboxamide (CID 146465907) is 2-chloro-3-[4-[2-(oxan-4-yloxy)ethoxy]phenyl]-1-benzofuran-5-carboxamide.
What is the SMILES notation for 2-chloro-3-[4-[2-(oxan-4-yloxy)ethoxy]phenyl]-1-benzofuran-5-carboxamide?
The canonical SMILES for 2-chloro-3-[4-[2-(oxan-4-yloxy)ethoxy]phenyl]-1-benzofuran-5-carboxamide is NC(=O)c1ccc2oc(Cl)c(-c3ccc(OCCOC4CCOCC4)cc3)c2c1.
What is the InChIKey of 2-chloro-3-[4-[2-(oxan-4-yloxy)ethoxy]phenyl]-1-benzofuran-5-carboxamide?
The InChIKey is OBTWFINQWPHMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO5/c23-21-20(18-13-15(22(24)25)3-6-19(18)29-21)14-1-4-16(5-2-14)27-11-12-28-17-7-9-26-10-8-17/h1-6,13,17H,7-12H2,(H2,24,25).
What are the key properties of 2-chloro-3-[4-[2-(oxan-4-yloxy)ethoxy]phenyl]-1-benzofuran-5-carboxamide?
2-chloro-3-[4-[2-(oxan-4-yloxy)ethoxy]phenyl]-1-benzofuran-5-carboxamide has a molecular weight of 415.87 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[4-[2-(oxan-4-yloxy)ethoxy]phenyl]-1-benzofuran-5-carboxamide is sourced from PubChem (CID 146465907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).