4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-(oxan-3-ylmethyl)benzamide;oxan-3-ylmethanamine

C42H42F2N2O5 — CID 167587417

IUPAC4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-(oxan-3-ylmethyl)benzamide;oxan-3-ylmethanamine
SMILESNCC1CCCOC1.O=C(NCC1CCCOC1)c1ccc(C#Cc2ccccc2F)cc1.O=C(O)c1ccc(C#Cc2ccccc2F)cc1
InChIInChI=1S/C21H20FNO2.C15H9FO2.C6H13NO/c22-20-6-2-1-5-18(20)10-7-16-8-11-19(12-9-16)21(24)23-14-17-4-3-13-25-15-17;16-14-4-2-1-3-12(14)8-5-11-6-9-13(10-7-11)15(17)18;7-4-6-2-1-3-8-5-6/h1-2,5-6,8-9,11-12,17H,3-4,13-15H2,(H,23,24);1-4,6-7,9-10H,(H,17,18);6H,1-5,7H2
InChIKeyHZCSFAMUVCVMEF-UHFFFAOYSA-N
MW692.80 g/mol
LogP6.68
Rot. Bonds5

About 4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-(oxan-3-ylmethyl)benzamide;oxan-3-ylmethanamine

4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-(oxan-3-ylmethyl)benzamide;oxan-3-ylmethanamine (PubChem CID 167587417) has the molecular formula C42H42F2N2O5 and a molecular weight of 692.80 g/mol. Its IUPAC name is 4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-(oxan-3-ylmethyl)benzamide;oxan-3-ylmethanamine.

Molecular Properties

Compound Name4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-(oxan-3-ylmethyl)benzamide;oxan-3-ylmethanamine
PubChem CID167587417
Molecular FormulaC42H42F2N2O5
Molecular Weight692.80 g/mol
Exact Mass692.31
IUPAC Name4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-(oxan-3-ylmethyl)benzamide;oxan-3-ylmethanamine
SMILESNCC1CCCOC1.O=C(NCC1CCCOC1)c1ccc(C#Cc2ccccc2F)cc1.O=C(O)c1ccc(C#Cc2ccccc2F)cc1
InChIInChI=1S/C21H20FNO2.C15H9FO2.C6H13NO/c22-20-6-2-1-5-18(20)10-7-16-8-11-19(12-9-16)21(24)23-14-17-4-3-13-25-15-17;16-14-4-2-1-3-12(14)8-5-11-6-9-13(10-7-11)15(17)18;7-4-6-2-1-3-8-5-6/h1-2,5-6,8-9,11-12,17H,3-4,13-15H2,(H,23,24);1-4,6-7,9-10H,(H,17,18);6H,1-5,7H2
InChIKeyHZCSFAMUVCVMEF-UHFFFAOYSA-N
XLogP6.68
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.80
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-(oxan-3-ylmethyl)benzamide;oxan-3-ylmethanamine?
The IUPAC name of 4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-(oxan-3-ylmethyl)benzamide;oxan-3-ylmethanamine (CID 167587417) is 4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-(oxan-3-ylmethyl)benzamide;oxan-3-ylmethanamine.
What is the SMILES notation for 4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-(oxan-3-ylmethyl)benzamide;oxan-3-ylmethanamine?
The canonical SMILES for 4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-(oxan-3-ylmethyl)benzamide;oxan-3-ylmethanamine is NCC1CCCOC1.O=C(NCC1CCCOC1)c1ccc(C#Cc2ccccc2F)cc1.O=C(O)c1ccc(C#Cc2ccccc2F)cc1.
What is the InChIKey of 4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-(oxan-3-ylmethyl)benzamide;oxan-3-ylmethanamine?
The InChIKey is HZCSFAMUVCVMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO2.C15H9FO2.C6H13NO/c22-20-6-2-1-5-18(20)10-7-16-8-11-19(12-9-16)21(24)23-14-17-4-3-13-25-15-17;16-14-4-2-1-3-12(14)8-5-11-6-9-13(10-7-11)15(17)18;7-4-6-2-1-3-8-5-6/h1-2,5-6,8-9,11-12,17H,3-4,13-15H2,(H,23,24);1-4,6-7,9-10H,(H,17,18);6H,1-5,7H2.
What are the key properties of 4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-(oxan-3-ylmethyl)benzamide;oxan-3-ylmethanamine?
4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-(oxan-3-ylmethyl)benzamide;oxan-3-ylmethanamine has a molecular weight of 692.80 g/mol, XLogP of 6.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-(oxan-3-ylmethyl)benzamide;oxan-3-ylmethanamine is sourced from PubChem (CID 167587417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).