N-(3-cyclopentylpropyl)-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl)-4-[2-(4-fluorophenyl)ethynyl]benzamide

C33H32FNO4 — CID 11562730

IUPACN-(3-cyclopentylpropyl)-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl)-4-[2-(4-fluorophenyl)ethynyl]benzamide
SMILESCC1(C)OC(=O)c2ccc(N(CCCC3CCCC3)C(=O)c3ccc(C#Cc4ccc(F)cc4)cc3)cc2O1
InChIInChI=1S/C33H32FNO4/c1-33(2)38-30-22-28(19-20-29(30)32(37)39-33)35(21-5-8-23-6-3-4-7-23)31(36)26-15-11-24(12-16-26)9-10-25-13-17-27(34)18-14-25/h11-20,22-23H,3-8,21H2,1-2H3
InChIKeyUBYYNOKHQDNABH-UHFFFAOYSA-N
MW525.62 g/mol
LogP7.13
Rot. Bonds6

About N-(3-cyclopentylpropyl)-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl)-4-[2-(4-fluorophenyl)ethynyl]benzamide

N-(3-cyclopentylpropyl)-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl)-4-[2-(4-fluorophenyl)ethynyl]benzamide (PubChem CID 11562730) has the molecular formula C33H32FNO4 and a molecular weight of 525.62 g/mol. Its IUPAC name is N-(3-cyclopentylpropyl)-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl)-4-[2-(4-fluorophenyl)ethynyl]benzamide.

Molecular Properties

Compound NameN-(3-cyclopentylpropyl)-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl)-4-[2-(4-fluorophenyl)ethynyl]benzamide
PubChem CID11562730
Molecular FormulaC33H32FNO4
Molecular Weight525.62 g/mol
Exact Mass525.23
IUPAC NameN-(3-cyclopentylpropyl)-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl)-4-[2-(4-fluorophenyl)ethynyl]benzamide
SMILESCC1(C)OC(=O)c2ccc(N(CCCC3CCCC3)C(=O)c3ccc(C#Cc4ccc(F)cc4)cc3)cc2O1
InChIInChI=1S/C33H32FNO4/c1-33(2)38-30-22-28(19-20-29(30)32(37)39-33)35(21-5-8-23-6-3-4-7-23)31(36)26-15-11-24(12-16-26)9-10-25-13-17-27(34)18-14-25/h11-20,22-23H,3-8,21H2,1-2H3
InChIKeyUBYYNOKHQDNABH-UHFFFAOYSA-N
XLogP7.13
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.62
LogP ≤ 57.13
H-Bond Donors ≤ 50
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 N-(3-cyclopentylpropyl)-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl)-4-[2-(4-fluorophenyl)ethynyl]benzamide?
The IUPAC name of N-(3-cyclopentylpropyl)-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl)-4-[2-(4-fluorophenyl)ethynyl]benzamide (CID 11562730) is N-(3-cyclopentylpropyl)-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl)-4-[2-(4-fluorophenyl)ethynyl]benzamide.
What is the SMILES notation for N-(3-cyclopentylpropyl)-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl)-4-[2-(4-fluorophenyl)ethynyl]benzamide?
The canonical SMILES for N-(3-cyclopentylpropyl)-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl)-4-[2-(4-fluorophenyl)ethynyl]benzamide is CC1(C)OC(=O)c2ccc(N(CCCC3CCCC3)C(=O)c3ccc(C#Cc4ccc(F)cc4)cc3)cc2O1.
What is the InChIKey of N-(3-cyclopentylpropyl)-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl)-4-[2-(4-fluorophenyl)ethynyl]benzamide?
The InChIKey is UBYYNOKHQDNABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FNO4/c1-33(2)38-30-22-28(19-20-29(30)32(37)39-33)35(21-5-8-23-6-3-4-7-23)31(36)26-15-11-24(12-16-26)9-10-25-13-17-27(34)18-14-25/h11-20,22-23H,3-8,21H2,1-2H3.
What are the key properties of N-(3-cyclopentylpropyl)-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl)-4-[2-(4-fluorophenyl)ethynyl]benzamide?
N-(3-cyclopentylpropyl)-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl)-4-[2-(4-fluorophenyl)ethynyl]benzamide has a molecular weight of 525.62 g/mol, XLogP of 7.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclopentylpropyl)-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl)-4-[2-(4-fluorophenyl)ethynyl]benzamide is sourced from PubChem (CID 11562730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).