2-[(2-fluorophenyl)methoxy]-N-(3-hydroxyphenyl)-4-(3-pyrrolidin-1-ylpropoxy)benzamide

C27H29FN2O4 — CID 56672303

IUPAC2-[(2-fluorophenyl)methoxy]-N-(3-hydroxyphenyl)-4-(3-pyrrolidin-1-ylpropoxy)benzamide
SMILESO=C(Nc1cccc(O)c1)c1ccc(OCCCN2CCCC2)cc1OCc1ccccc1F
InChIInChI=1S/C27H29FN2O4/c28-25-10-2-1-7-20(25)19-34-26-18-23(33-16-6-15-30-13-3-4-14-30)11-12-24(26)27(32)29-21-8-5-9-22(31)17-21/h1-2,5,7-12,17-18,31H,3-4,6,13-16,19H2,(H,29,32)
InChIKeyDEJNCYHEOLYGKT-UHFFFAOYSA-N
MW464.54 g/mol
LogP5.23
Rot. Bonds10

About 2-[(2-fluorophenyl)methoxy]-N-(3-hydroxyphenyl)-4-(3-pyrrolidin-1-ylpropoxy)benzamide

2-[(2-fluorophenyl)methoxy]-N-(3-hydroxyphenyl)-4-(3-pyrrolidin-1-ylpropoxy)benzamide (PubChem CID 56672303) has the molecular formula C27H29FN2O4 and a molecular weight of 464.54 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methoxy]-N-(3-hydroxyphenyl)-4-(3-pyrrolidin-1-ylpropoxy)benzamide.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methoxy]-N-(3-hydroxyphenyl)-4-(3-pyrrolidin-1-ylpropoxy)benzamide
PubChem CID56672303
Molecular FormulaC27H29FN2O4
Molecular Weight464.54 g/mol
Exact Mass464.21
IUPAC Name2-[(2-fluorophenyl)methoxy]-N-(3-hydroxyphenyl)-4-(3-pyrrolidin-1-ylpropoxy)benzamide
SMILESO=C(Nc1cccc(O)c1)c1ccc(OCCCN2CCCC2)cc1OCc1ccccc1F
InChIInChI=1S/C27H29FN2O4/c28-25-10-2-1-7-20(25)19-34-26-18-23(33-16-6-15-30-13-3-4-14-30)11-12-24(26)27(32)29-21-8-5-9-22(31)17-21/h1-2,5,7-12,17-18,31H,3-4,6,13-16,19H2,(H,29,32)
InChIKeyDEJNCYHEOLYGKT-UHFFFAOYSA-N
XLogP5.23
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.54
LogP ≤ 55.23
H-Bond Donors ≤ 52
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-[(2-fluorophenyl)methoxy]-N-(3-hydroxyphenyl)-4-(3-pyrrolidin-1-ylpropoxy)benzamide?
The IUPAC name of 2-[(2-fluorophenyl)methoxy]-N-(3-hydroxyphenyl)-4-(3-pyrrolidin-1-ylpropoxy)benzamide (CID 56672303) is 2-[(2-fluorophenyl)methoxy]-N-(3-hydroxyphenyl)-4-(3-pyrrolidin-1-ylpropoxy)benzamide.
What is the SMILES notation for 2-[(2-fluorophenyl)methoxy]-N-(3-hydroxyphenyl)-4-(3-pyrrolidin-1-ylpropoxy)benzamide?
The canonical SMILES for 2-[(2-fluorophenyl)methoxy]-N-(3-hydroxyphenyl)-4-(3-pyrrolidin-1-ylpropoxy)benzamide is O=C(Nc1cccc(O)c1)c1ccc(OCCCN2CCCC2)cc1OCc1ccccc1F.
What is the InChIKey of 2-[(2-fluorophenyl)methoxy]-N-(3-hydroxyphenyl)-4-(3-pyrrolidin-1-ylpropoxy)benzamide?
The InChIKey is DEJNCYHEOLYGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O4/c28-25-10-2-1-7-20(25)19-34-26-18-23(33-16-6-15-30-13-3-4-14-30)11-12-24(26)27(32)29-21-8-5-9-22(31)17-21/h1-2,5,7-12,17-18,31H,3-4,6,13-16,19H2,(H,29,32).
What are the key properties of 2-[(2-fluorophenyl)methoxy]-N-(3-hydroxyphenyl)-4-(3-pyrrolidin-1-ylpropoxy)benzamide?
2-[(2-fluorophenyl)methoxy]-N-(3-hydroxyphenyl)-4-(3-pyrrolidin-1-ylpropoxy)benzamide has a molecular weight of 464.54 g/mol, XLogP of 5.23, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methoxy]-N-(3-hydroxyphenyl)-4-(3-pyrrolidin-1-ylpropoxy)benzamide is sourced from PubChem (CID 56672303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).