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

C27H29FN2O4 — CID 56665391

IUPAC2-[(3-fluorophenyl)methoxy]-N-(3-hydroxyphenyl)-4-(3-pyrrolidin-1-ylpropoxy)benzamide
SMILESO=C(Nc1cccc(O)c1)c1ccc(OCCCN2CCCC2)cc1OCc1cccc(F)c1
InChIInChI=1S/C27H29FN2O4/c28-21-7-3-6-20(16-21)19-34-26-18-24(33-15-5-14-30-12-1-2-13-30)10-11-25(26)27(32)29-22-8-4-9-23(31)17-22/h3-4,6-11,16-18,31H,1-2,5,12-15,19H2,(H,29,32)
InChIKeyIRIWJYQAYANGFW-UHFFFAOYSA-N
MW464.54 g/mol
LogP5.23
Rot. Bonds10

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

2-[(3-fluorophenyl)methoxy]-N-(3-hydroxyphenyl)-4-(3-pyrrolidin-1-ylpropoxy)benzamide (PubChem CID 56665391) has the molecular formula C27H29FN2O4 and a molecular weight of 464.54 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methoxy]-N-(3-hydroxyphenyl)-4-(3-pyrrolidin-1-ylpropoxy)benzamide.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methoxy]-N-(3-hydroxyphenyl)-4-(3-pyrrolidin-1-ylpropoxy)benzamide
PubChem CID56665391
Molecular FormulaC27H29FN2O4
Molecular Weight464.54 g/mol
Exact Mass464.21
IUPAC Name2-[(3-fluorophenyl)methoxy]-N-(3-hydroxyphenyl)-4-(3-pyrrolidin-1-ylpropoxy)benzamide
SMILESO=C(Nc1cccc(O)c1)c1ccc(OCCCN2CCCC2)cc1OCc1cccc(F)c1
InChIInChI=1S/C27H29FN2O4/c28-21-7-3-6-20(16-21)19-34-26-18-24(33-15-5-14-30-12-1-2-13-30)10-11-25(26)27(32)29-22-8-4-9-23(31)17-22/h3-4,6-11,16-18,31H,1-2,5,12-15,19H2,(H,29,32)
InChIKeyIRIWJYQAYANGFW-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-[(3-fluorophenyl)methoxy]-N-(3-hydroxyphenyl)-4-(3-pyrrolidin-1-ylpropoxy)benzamide?
The IUPAC name of 2-[(3-fluorophenyl)methoxy]-N-(3-hydroxyphenyl)-4-(3-pyrrolidin-1-ylpropoxy)benzamide (CID 56665391) is 2-[(3-fluorophenyl)methoxy]-N-(3-hydroxyphenyl)-4-(3-pyrrolidin-1-ylpropoxy)benzamide.
What is the SMILES notation for 2-[(3-fluorophenyl)methoxy]-N-(3-hydroxyphenyl)-4-(3-pyrrolidin-1-ylpropoxy)benzamide?
The canonical SMILES for 2-[(3-fluorophenyl)methoxy]-N-(3-hydroxyphenyl)-4-(3-pyrrolidin-1-ylpropoxy)benzamide is O=C(Nc1cccc(O)c1)c1ccc(OCCCN2CCCC2)cc1OCc1cccc(F)c1.
What is the InChIKey of 2-[(3-fluorophenyl)methoxy]-N-(3-hydroxyphenyl)-4-(3-pyrrolidin-1-ylpropoxy)benzamide?
The InChIKey is IRIWJYQAYANGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O4/c28-21-7-3-6-20(16-21)19-34-26-18-24(33-15-5-14-30-12-1-2-13-30)10-11-25(26)27(32)29-22-8-4-9-23(31)17-22/h3-4,6-11,16-18,31H,1-2,5,12-15,19H2,(H,29,32).
What are the key properties of 2-[(3-fluorophenyl)methoxy]-N-(3-hydroxyphenyl)-4-(3-pyrrolidin-1-ylpropoxy)benzamide?
2-[(3-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-[(3-fluorophenyl)methoxy]-N-(3-hydroxyphenyl)-4-(3-pyrrolidin-1-ylpropoxy)benzamide is sourced from PubChem (CID 56665391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).