[3-[1-[5-[2-(4-fluorophenyl)ethyl]-2,4-dioxo-6-propyloxan-3-yl]propyl]phenyl]carbamic acid

C26H30FNO5 — CID 54144006

IUPAC[3-[1-[5-[2-(4-fluorophenyl)ethyl]-2,4-dioxo-6-propyloxan-3-yl]propyl]phenyl]carbamic acid
SMILESCCCC1OC(=O)C(C(CC)c2cccc(NC(=O)O)c2)C(=O)C1CCc1ccc(F)cc1
InChIInChI=1S/C26H30FNO5/c1-3-6-22-21(14-11-16-9-12-18(27)13-10-16)24(29)23(25(30)33-22)20(4-2)17-7-5-8-19(15-17)28-26(31)32/h5,7-10,12-13,15,20-23,28H,3-4,6,11,14H2,1-2H3,(H,31,32)
InChIKeyODBOKMMPIKDVMS-UHFFFAOYSA-N
MW455.53 g/mol
LogP5.57
Rot. Bonds9

About [3-[1-[5-[2-(4-fluorophenyl)ethyl]-2,4-dioxo-6-propyloxan-3-yl]propyl]phenyl]carbamic acid

[3-[1-[5-[2-(4-fluorophenyl)ethyl]-2,4-dioxo-6-propyloxan-3-yl]propyl]phenyl]carbamic acid (PubChem CID 54144006) has the molecular formula C26H30FNO5 and a molecular weight of 455.53 g/mol. Its IUPAC name is [3-[1-[5-[2-(4-fluorophenyl)ethyl]-2,4-dioxo-6-propyloxan-3-yl]propyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[3-[1-[5-[2-(4-fluorophenyl)ethyl]-2,4-dioxo-6-propyloxan-3-yl]propyl]phenyl]carbamic acid
PubChem CID54144006
Molecular FormulaC26H30FNO5
Molecular Weight455.53 g/mol
Exact Mass455.21
IUPAC Name[3-[1-[5-[2-(4-fluorophenyl)ethyl]-2,4-dioxo-6-propyloxan-3-yl]propyl]phenyl]carbamic acid
SMILESCCCC1OC(=O)C(C(CC)c2cccc(NC(=O)O)c2)C(=O)C1CCc1ccc(F)cc1
InChIInChI=1S/C26H30FNO5/c1-3-6-22-21(14-11-16-9-12-18(27)13-10-16)24(29)23(25(30)33-22)20(4-2)17-7-5-8-19(15-17)28-26(31)32/h5,7-10,12-13,15,20-23,28H,3-4,6,11,14H2,1-2H3,(H,31,32)
InChIKeyODBOKMMPIKDVMS-UHFFFAOYSA-N
XLogP5.57
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.53
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[1-[5-[2-(4-fluorophenyl)ethyl]-2,4-dioxo-6-propyloxan-3-yl]propyl]phenyl]carbamic acid?
The IUPAC name of [3-[1-[5-[2-(4-fluorophenyl)ethyl]-2,4-dioxo-6-propyloxan-3-yl]propyl]phenyl]carbamic acid (CID 54144006) is [3-[1-[5-[2-(4-fluorophenyl)ethyl]-2,4-dioxo-6-propyloxan-3-yl]propyl]phenyl]carbamic acid.
What is the SMILES notation for [3-[1-[5-[2-(4-fluorophenyl)ethyl]-2,4-dioxo-6-propyloxan-3-yl]propyl]phenyl]carbamic acid?
The canonical SMILES for [3-[1-[5-[2-(4-fluorophenyl)ethyl]-2,4-dioxo-6-propyloxan-3-yl]propyl]phenyl]carbamic acid is CCCC1OC(=O)C(C(CC)c2cccc(NC(=O)O)c2)C(=O)C1CCc1ccc(F)cc1.
What is the InChIKey of [3-[1-[5-[2-(4-fluorophenyl)ethyl]-2,4-dioxo-6-propyloxan-3-yl]propyl]phenyl]carbamic acid?
The InChIKey is ODBOKMMPIKDVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FNO5/c1-3-6-22-21(14-11-16-9-12-18(27)13-10-16)24(29)23(25(30)33-22)20(4-2)17-7-5-8-19(15-17)28-26(31)32/h5,7-10,12-13,15,20-23,28H,3-4,6,11,14H2,1-2H3,(H,31,32).
What are the key properties of [3-[1-[5-[2-(4-fluorophenyl)ethyl]-2,4-dioxo-6-propyloxan-3-yl]propyl]phenyl]carbamic acid?
[3-[1-[5-[2-(4-fluorophenyl)ethyl]-2,4-dioxo-6-propyloxan-3-yl]propyl]phenyl]carbamic acid has a molecular weight of 455.53 g/mol, XLogP of 5.57, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[5-[2-(4-fluorophenyl)ethyl]-2,4-dioxo-6-propyloxan-3-yl]propyl]phenyl]carbamic acid is sourced from PubChem (CID 54144006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).