methyl 8-[3-(4-fluorophenyl)-2-oxo-4-phenylimidazolidin-1-yl]octanoate

C24H29FN2O3 — CID 70518891

IUPACmethyl 8-[3-(4-fluorophenyl)-2-oxo-4-phenylimidazolidin-1-yl]octanoate
SMILESCOC(=O)CCCCCCCN1CC(c2ccccc2)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C24H29FN2O3/c1-30-23(28)12-8-3-2-4-9-17-26-18-22(19-10-6-5-7-11-19)27(24(26)29)21-15-13-20(25)14-16-21/h5-7,10-11,13-16,22H,2-4,8-9,12,17-18H2,1H3
InChIKeyYVQYJHHNUHUCTR-UHFFFAOYSA-N
MW412.51 g/mol
LogP5.32
Rot. Bonds10

About methyl 8-[3-(4-fluorophenyl)-2-oxo-4-phenylimidazolidin-1-yl]octanoate

methyl 8-[3-(4-fluorophenyl)-2-oxo-4-phenylimidazolidin-1-yl]octanoate (PubChem CID 70518891) has the molecular formula C24H29FN2O3 and a molecular weight of 412.51 g/mol. Its IUPAC name is methyl 8-[3-(4-fluorophenyl)-2-oxo-4-phenylimidazolidin-1-yl]octanoate.

Molecular Properties

Compound Namemethyl 8-[3-(4-fluorophenyl)-2-oxo-4-phenylimidazolidin-1-yl]octanoate
PubChem CID70518891
Molecular FormulaC24H29FN2O3
Molecular Weight412.51 g/mol
Exact Mass412.22
IUPAC Namemethyl 8-[3-(4-fluorophenyl)-2-oxo-4-phenylimidazolidin-1-yl]octanoate
SMILESCOC(=O)CCCCCCCN1CC(c2ccccc2)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C24H29FN2O3/c1-30-23(28)12-8-3-2-4-9-17-26-18-22(19-10-6-5-7-11-19)27(24(26)29)21-15-13-20(25)14-16-21/h5-7,10-11,13-16,22H,2-4,8-9,12,17-18H2,1H3
InChIKeyYVQYJHHNUHUCTR-UHFFFAOYSA-N
XLogP5.32
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.51
LogP ≤ 55.32
H-Bond Donors ≤ 50
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 8-[3-(4-fluorophenyl)-2-oxo-4-phenylimidazolidin-1-yl]octanoate?
The IUPAC name of methyl 8-[3-(4-fluorophenyl)-2-oxo-4-phenylimidazolidin-1-yl]octanoate (CID 70518891) is methyl 8-[3-(4-fluorophenyl)-2-oxo-4-phenylimidazolidin-1-yl]octanoate.
What is the SMILES notation for methyl 8-[3-(4-fluorophenyl)-2-oxo-4-phenylimidazolidin-1-yl]octanoate?
The canonical SMILES for methyl 8-[3-(4-fluorophenyl)-2-oxo-4-phenylimidazolidin-1-yl]octanoate is COC(=O)CCCCCCCN1CC(c2ccccc2)N(c2ccc(F)cc2)C1=O.
What is the InChIKey of methyl 8-[3-(4-fluorophenyl)-2-oxo-4-phenylimidazolidin-1-yl]octanoate?
The InChIKey is YVQYJHHNUHUCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O3/c1-30-23(28)12-8-3-2-4-9-17-26-18-22(19-10-6-5-7-11-19)27(24(26)29)21-15-13-20(25)14-16-21/h5-7,10-11,13-16,22H,2-4,8-9,12,17-18H2,1H3.
What are the key properties of methyl 8-[3-(4-fluorophenyl)-2-oxo-4-phenylimidazolidin-1-yl]octanoate?
methyl 8-[3-(4-fluorophenyl)-2-oxo-4-phenylimidazolidin-1-yl]octanoate has a molecular weight of 412.51 g/mol, XLogP of 5.32, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[3-(4-fluorophenyl)-2-oxo-4-phenylimidazolidin-1-yl]octanoate is sourced from PubChem (CID 70518891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).