methyl 9-anilino-9-(4-fluorophenyl)nonanoate

C22H28FNO2 — CID 162397061

IUPACmethyl 9-anilino-9-(4-fluorophenyl)nonanoate
SMILESCOC(=O)CCCCCCCC(Nc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C22H28FNO2/c1-26-22(25)13-9-4-2-3-8-12-21(18-14-16-19(23)17-15-18)24-20-10-6-5-7-11-20/h5-7,10-11,14-17,21,24H,2-4,8-9,12-13H2,1H3
InChIKeyBUGZVRMFKYJPPF-UHFFFAOYSA-N
MW357.47 g/mol
LogP5.88
Rot. Bonds11

About methyl 9-anilino-9-(4-fluorophenyl)nonanoate

methyl 9-anilino-9-(4-fluorophenyl)nonanoate (PubChem CID 162397061) has the molecular formula C22H28FNO2 and a molecular weight of 357.47 g/mol. Its IUPAC name is methyl 9-anilino-9-(4-fluorophenyl)nonanoate.

Molecular Properties

Compound Namemethyl 9-anilino-9-(4-fluorophenyl)nonanoate
PubChem CID162397061
Molecular FormulaC22H28FNO2
Molecular Weight357.47 g/mol
Exact Mass357.21
IUPAC Namemethyl 9-anilino-9-(4-fluorophenyl)nonanoate
SMILESCOC(=O)CCCCCCCC(Nc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C22H28FNO2/c1-26-22(25)13-9-4-2-3-8-12-21(18-14-16-19(23)17-15-18)24-20-10-6-5-7-11-20/h5-7,10-11,14-17,21,24H,2-4,8-9,12-13H2,1H3
InChIKeyBUGZVRMFKYJPPF-UHFFFAOYSA-N
XLogP5.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.47
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 methyl 9-anilino-9-(4-fluorophenyl)nonanoate?
The IUPAC name of methyl 9-anilino-9-(4-fluorophenyl)nonanoate (CID 162397061) is methyl 9-anilino-9-(4-fluorophenyl)nonanoate.
What is the SMILES notation for methyl 9-anilino-9-(4-fluorophenyl)nonanoate?
The canonical SMILES for methyl 9-anilino-9-(4-fluorophenyl)nonanoate is COC(=O)CCCCCCCC(Nc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of methyl 9-anilino-9-(4-fluorophenyl)nonanoate?
The InChIKey is BUGZVRMFKYJPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FNO2/c1-26-22(25)13-9-4-2-3-8-12-21(18-14-16-19(23)17-15-18)24-20-10-6-5-7-11-20/h5-7,10-11,14-17,21,24H,2-4,8-9,12-13H2,1H3.
What are the key properties of methyl 9-anilino-9-(4-fluorophenyl)nonanoate?
methyl 9-anilino-9-(4-fluorophenyl)nonanoate has a molecular weight of 357.47 g/mol, XLogP of 5.88, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-anilino-9-(4-fluorophenyl)nonanoate is sourced from PubChem (CID 162397061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).