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

C32H36BrFN2O5 — CID 20516089

IUPAC5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(morpholin-4-ylmethyl)benzoate
SMILESCC(F)(C(=O)OCCCCCOC(=O)c1cc(Br)c(N)c(CN2CCOCC2)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C32H36BrFN2O5/c1-32(34,27-12-10-24(11-13-27)23-8-4-2-5-9-23)31(38)41-17-7-3-6-16-40-30(37)25-20-26(29(35)28(33)21-25)22-36-14-18-39-19-15-36/h2,4-5,8-13,20-21H,3,6-7,14-19,22,35H2,1H3
InChIKeyIXKVWDMXRXWFBN-UHFFFAOYSA-N
MW627.55 g/mol
LogP6.29
Rot. Bonds12

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

5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(morpholin-4-ylmethyl)benzoate (PubChem CID 20516089) has the molecular formula C32H36BrFN2O5 and a molecular weight of 627.55 g/mol. Its IUPAC name is 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(morpholin-4-ylmethyl)benzoate.

Molecular Properties

Compound Name5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(morpholin-4-ylmethyl)benzoate
PubChem CID20516089
Molecular FormulaC32H36BrFN2O5
Molecular Weight627.55 g/mol
Exact Mass626.18
IUPAC Name5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(morpholin-4-ylmethyl)benzoate
SMILESCC(F)(C(=O)OCCCCCOC(=O)c1cc(Br)c(N)c(CN2CCOCC2)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C32H36BrFN2O5/c1-32(34,27-12-10-24(11-13-27)23-8-4-2-5-9-23)31(38)41-17-7-3-6-16-40-30(37)25-20-26(29(35)28(33)21-25)22-36-14-18-39-19-15-36/h2,4-5,8-13,20-21H,3,6-7,14-19,22,35H2,1H3
InChIKeyIXKVWDMXRXWFBN-UHFFFAOYSA-N
XLogP6.29
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.55
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(morpholin-4-ylmethyl)benzoate?
The IUPAC name of 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(morpholin-4-ylmethyl)benzoate (CID 20516089) is 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(morpholin-4-ylmethyl)benzoate.
What is the SMILES notation for 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(morpholin-4-ylmethyl)benzoate?
The canonical SMILES for 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(morpholin-4-ylmethyl)benzoate is CC(F)(C(=O)OCCCCCOC(=O)c1cc(Br)c(N)c(CN2CCOCC2)c1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(morpholin-4-ylmethyl)benzoate?
The InChIKey is IXKVWDMXRXWFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36BrFN2O5/c1-32(34,27-12-10-24(11-13-27)23-8-4-2-5-9-23)31(38)41-17-7-3-6-16-40-30(37)25-20-26(29(35)28(33)21-25)22-36-14-18-39-19-15-36/h2,4-5,8-13,20-21H,3,6-7,14-19,22,35H2,1H3.
What are the key properties of 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(morpholin-4-ylmethyl)benzoate?
5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(morpholin-4-ylmethyl)benzoate has a molecular weight of 627.55 g/mol, XLogP of 6.29, 12 rotatable bonds, 1 hydrogen bond donors, and 7 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-(morpholin-4-ylmethyl)benzoate is sourced from PubChem (CID 20516089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).