5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate

C32H36BrFN2O4 — CID 20516257

IUPAC5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate
SMILESCC(F)(C(=O)OCCCCCOC(=O)c1cc(Br)c(N)c(CN2CCCC2)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C32H36BrFN2O4/c1-32(34,27-14-12-24(13-15-27)23-10-4-2-5-11-23)31(38)40-19-9-3-8-18-39-30(37)25-20-26(29(35)28(33)21-25)22-36-16-6-7-17-36/h2,4-5,10-15,20-21H,3,6-9,16-19,22,35H2,1H3
InChIKeyMYXMQRBHZAFYPF-UHFFFAOYSA-N
MW611.55 g/mol
LogP7.05
Rot. Bonds12

About 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate

5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate (PubChem CID 20516257) has the molecular formula C32H36BrFN2O4 and a molecular weight of 611.55 g/mol. Its IUPAC name is 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate.

Molecular Properties

Compound Name5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate
PubChem CID20516257
Molecular FormulaC32H36BrFN2O4
Molecular Weight611.55 g/mol
Exact Mass610.18
IUPAC Name5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate
SMILESCC(F)(C(=O)OCCCCCOC(=O)c1cc(Br)c(N)c(CN2CCCC2)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C32H36BrFN2O4/c1-32(34,27-14-12-24(13-15-27)23-10-4-2-5-11-23)31(38)40-19-9-3-8-18-39-30(37)25-20-26(29(35)28(33)21-25)22-36-16-6-7-17-36/h2,4-5,10-15,20-21H,3,6-9,16-19,22,35H2,1H3
InChIKeyMYXMQRBHZAFYPF-UHFFFAOYSA-N
XLogP7.05
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.55
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate?
The IUPAC name of 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate (CID 20516257) is 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate.
What is the SMILES notation for 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate?
The canonical SMILES for 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate is CC(F)(C(=O)OCCCCCOC(=O)c1cc(Br)c(N)c(CN2CCCC2)c1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate?
The InChIKey is MYXMQRBHZAFYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36BrFN2O4/c1-32(34,27-14-12-24(13-15-27)23-10-4-2-5-11-23)31(38)40-19-9-3-8-18-39-30(37)25-20-26(29(35)28(33)21-25)22-36-16-6-7-17-36/h2,4-5,10-15,20-21H,3,6-9,16-19,22,35H2,1H3.
What are the key properties of 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate?
5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate has a molecular weight of 611.55 g/mol, XLogP of 7.05, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate is sourced from PubChem (CID 20516257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).