ethane;[1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)azetidin-3-yl]propyl] acetate;4-[(E)-hept-2-en-2-yl]oxybutanoic acid

C33H47F2NO5 — CID 142940381

IUPACethane;[1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)azetidin-3-yl]propyl] acetate;4-[(E)-hept-2-en-2-yl]oxybutanoic acid
SMILESCC.CC(=O)OC(CCC1CN(c2ccc(F)cc2)C1)c1ccc(F)cc1.CCCC/C=C(\C)OCCCC(=O)O
InChIInChI=1S/C20H21F2NO2.C11H20O3.C2H6/c1-14(24)25-20(16-3-5-17(21)6-4-16)11-2-15-12-23(13-15)19-9-7-18(22)8-10-19;1-3-4-5-7-10(2)14-9-6-8-11(12)13;1-2/h3-10,15,20H,2,11-13H2,1H3;7H,3-6,8-9H2,1-2H3,(H,12,13);1-2H3/b;10-7+;
InChIKeyXVDZJBMYLUCWOR-PIHOZGLFSA-N
MW575.74 g/mol
LogP8.47
Rot. Bonds14

About ethane;[1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)azetidin-3-yl]propyl] acetate;4-[(E)-hept-2-en-2-yl]oxybutanoic acid

ethane;[1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)azetidin-3-yl]propyl] acetate;4-[(E)-hept-2-en-2-yl]oxybutanoic acid (PubChem CID 142940381) has the molecular formula C33H47F2NO5 and a molecular weight of 575.74 g/mol. Its IUPAC name is ethane;[1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)azetidin-3-yl]propyl] acetate;4-[(E)-hept-2-en-2-yl]oxybutanoic acid.

Molecular Properties

Compound Nameethane;[1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)azetidin-3-yl]propyl] acetate;4-[(E)-hept-2-en-2-yl]oxybutanoic acid
PubChem CID142940381
Molecular FormulaC33H47F2NO5
Molecular Weight575.74 g/mol
Exact Mass575.34
IUPAC Nameethane;[1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)azetidin-3-yl]propyl] acetate;4-[(E)-hept-2-en-2-yl]oxybutanoic acid
SMILESCC.CC(=O)OC(CCC1CN(c2ccc(F)cc2)C1)c1ccc(F)cc1.CCCC/C=C(\C)OCCCC(=O)O
InChIInChI=1S/C20H21F2NO2.C11H20O3.C2H6/c1-14(24)25-20(16-3-5-17(21)6-4-16)11-2-15-12-23(13-15)19-9-7-18(22)8-10-19;1-3-4-5-7-10(2)14-9-6-8-11(12)13;1-2/h3-10,15,20H,2,11-13H2,1H3;7H,3-6,8-9H2,1-2H3,(H,12,13);1-2H3/b;10-7+;
InChIKeyXVDZJBMYLUCWOR-PIHOZGLFSA-N
XLogP8.47
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.74
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;[1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)azetidin-3-yl]propyl] acetate;4-[(E)-hept-2-en-2-yl]oxybutanoic acid?
The IUPAC name of ethane;[1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)azetidin-3-yl]propyl] acetate;4-[(E)-hept-2-en-2-yl]oxybutanoic acid (CID 142940381) is ethane;[1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)azetidin-3-yl]propyl] acetate;4-[(E)-hept-2-en-2-yl]oxybutanoic acid.
What is the SMILES notation for ethane;[1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)azetidin-3-yl]propyl] acetate;4-[(E)-hept-2-en-2-yl]oxybutanoic acid?
The canonical SMILES for ethane;[1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)azetidin-3-yl]propyl] acetate;4-[(E)-hept-2-en-2-yl]oxybutanoic acid is CC.CC(=O)OC(CCC1CN(c2ccc(F)cc2)C1)c1ccc(F)cc1.CCCC/C=C(\C)OCCCC(=O)O.
What is the InChIKey of ethane;[1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)azetidin-3-yl]propyl] acetate;4-[(E)-hept-2-en-2-yl]oxybutanoic acid?
The InChIKey is XVDZJBMYLUCWOR-PIHOZGLFSA-N. The full InChI is InChI=1S/C20H21F2NO2.C11H20O3.C2H6/c1-14(24)25-20(16-3-5-17(21)6-4-16)11-2-15-12-23(13-15)19-9-7-18(22)8-10-19;1-3-4-5-7-10(2)14-9-6-8-11(12)13;1-2/h3-10,15,20H,2,11-13H2,1H3;7H,3-6,8-9H2,1-2H3,(H,12,13);1-2H3/b;10-7+;.
What are the key properties of ethane;[1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)azetidin-3-yl]propyl] acetate;4-[(E)-hept-2-en-2-yl]oxybutanoic acid?
ethane;[1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)azetidin-3-yl]propyl] acetate;4-[(E)-hept-2-en-2-yl]oxybutanoic acid has a molecular weight of 575.74 g/mol, XLogP of 8.47, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)azetidin-3-yl]propyl] acetate;4-[(E)-hept-2-en-2-yl]oxybutanoic acid is sourced from PubChem (CID 142940381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).