2-phenoxy-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide

C26H20N2O3 — CID 90580039

IUPAC2-phenoxy-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide
SMILESO=C(NCC#CCOc1ccc2cccnc2c1)c1ccccc1Oc1ccccc1
InChIInChI=1S/C26H20N2O3/c29-26(23-12-4-5-13-25(23)31-21-10-2-1-3-11-21)28-16-6-7-18-30-22-15-14-20-9-8-17-27-24(20)19-22/h1-5,8-15,17,19H,16,18H2,(H,28,29)
InChIKeySVKFJPYMUNHMIZ-UHFFFAOYSA-N
MW408.46 g/mol
LogP4.84
Rot. Bonds6

About 2-phenoxy-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide

2-phenoxy-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide (PubChem CID 90580039) has the molecular formula C26H20N2O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-phenoxy-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide.

Molecular Properties

Compound Name2-phenoxy-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide
PubChem CID90580039
Molecular FormulaC26H20N2O3
Molecular Weight408.46 g/mol
Exact Mass408.15
IUPAC Name2-phenoxy-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide
SMILESO=C(NCC#CCOc1ccc2cccnc2c1)c1ccccc1Oc1ccccc1
InChIInChI=1S/C26H20N2O3/c29-26(23-12-4-5-13-25(23)31-21-10-2-1-3-11-21)28-16-6-7-18-30-22-15-14-20-9-8-17-27-24(20)19-22/h1-5,8-15,17,19H,16,18H2,(H,28,29)
InChIKeySVKFJPYMUNHMIZ-UHFFFAOYSA-N
XLogP4.84
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-phenoxy-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide?
The IUPAC name of 2-phenoxy-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide (CID 90580039) is 2-phenoxy-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide.
What is the SMILES notation for 2-phenoxy-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide?
The canonical SMILES for 2-phenoxy-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide is O=C(NCC#CCOc1ccc2cccnc2c1)c1ccccc1Oc1ccccc1.
What is the InChIKey of 2-phenoxy-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide?
The InChIKey is SVKFJPYMUNHMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O3/c29-26(23-12-4-5-13-25(23)31-21-10-2-1-3-11-21)28-16-6-7-18-30-22-15-14-20-9-8-17-27-24(20)19-22/h1-5,8-15,17,19H,16,18H2,(H,28,29).
What are the key properties of 2-phenoxy-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide?
2-phenoxy-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide has a molecular weight of 408.46 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide is sourced from PubChem (CID 90580039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).