5-[2-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-1-hydroxyethyl]-3-propan-2-yloxolan-2-one

C26H33FO6 — CID 69172068

IUPAC5-[2-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-1-hydroxyethyl]-3-propan-2-yloxolan-2-one
SMILESCOCCCOc1cc(COCC(O)C2CC(C(C)C)C(=O)O2)ccc1-c1ccc(F)cc1
InChIInChI=1S/C26H33FO6/c1-17(2)22-14-25(33-26(22)29)23(28)16-31-15-18-5-10-21(19-6-8-20(27)9-7-19)24(13-18)32-12-4-11-30-3/h5-10,13,17,22-23,25,28H,4,11-12,14-16H2,1-3H3
InChIKeyQWVLNWADOGMLFJ-UHFFFAOYSA-N
MW460.54 g/mol
LogP4.37
Rot. Bonds12

About 5-[2-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-1-hydroxyethyl]-3-propan-2-yloxolan-2-one

5-[2-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-1-hydroxyethyl]-3-propan-2-yloxolan-2-one (PubChem CID 69172068) has the molecular formula C26H33FO6 and a molecular weight of 460.54 g/mol. Its IUPAC name is 5-[2-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-1-hydroxyethyl]-3-propan-2-yloxolan-2-one.

Molecular Properties

Compound Name5-[2-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-1-hydroxyethyl]-3-propan-2-yloxolan-2-one
PubChem CID69172068
Molecular FormulaC26H33FO6
Molecular Weight460.54 g/mol
Exact Mass460.23
IUPAC Name5-[2-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-1-hydroxyethyl]-3-propan-2-yloxolan-2-one
SMILESCOCCCOc1cc(COCC(O)C2CC(C(C)C)C(=O)O2)ccc1-c1ccc(F)cc1
InChIInChI=1S/C26H33FO6/c1-17(2)22-14-25(33-26(22)29)23(28)16-31-15-18-5-10-21(19-6-8-20(27)9-7-19)24(13-18)32-12-4-11-30-3/h5-10,13,17,22-23,25,28H,4,11-12,14-16H2,1-3H3
InChIKeyQWVLNWADOGMLFJ-UHFFFAOYSA-N
XLogP4.37
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-5-[2-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one
CID 145469354
5-[2-[[4-(2-cyclopropylethynyl)-3-(3-methoxypropoxy)phenyl]methoxy]-1-hydroxyethyl]-3-propan-2-yloxolan-2-one
CID 91472974
5-amino-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide
CID 68977730
(2S,4S,5S)-5-amino-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide
CID 71019492
(3S)-5-[2-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one
CID 145469319
(3S)-5-[2-[[4-ethyl-3-(3-methoxypropoxy)phenyl]methoxy]ethyl]-3-propan-2-yloxolan-2-one
CID 145469376
(3S)-5-[(2S,4S)-4-[[4-fluoro-3-(3-methoxypropoxy)phenyl]-hydroxymethyl]-5-methylhexan-2-yl]-3-propan-2-yloxolan-2-one
CID 143053799
(3S,5S)-5-[(1S,3S)-1-amino-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
CID 54012070
(2S,4S,5S)-5-amino-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide
CID 71019514
(2S,4S,5S)-5-azido-N-ethyl-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide
CID 71019490
(3S)-5-[(1S,3S)-1-amino-3-[[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
CID 58066022
(3S,5S)-5-[(1S,3S)-1-azido-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
CID 142658407

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-1-hydroxyethyl]-3-propan-2-yloxolan-2-one?
The IUPAC name of 5-[2-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-1-hydroxyethyl]-3-propan-2-yloxolan-2-one (CID 69172068) is 5-[2-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-1-hydroxyethyl]-3-propan-2-yloxolan-2-one.
What is the SMILES notation for 5-[2-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-1-hydroxyethyl]-3-propan-2-yloxolan-2-one?
The canonical SMILES for 5-[2-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-1-hydroxyethyl]-3-propan-2-yloxolan-2-one is COCCCOc1cc(COCC(O)C2CC(C(C)C)C(=O)O2)ccc1-c1ccc(F)cc1.
What is the InChIKey of 5-[2-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-1-hydroxyethyl]-3-propan-2-yloxolan-2-one?
The InChIKey is QWVLNWADOGMLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FO6/c1-17(2)22-14-25(33-26(22)29)23(28)16-31-15-18-5-10-21(19-6-8-20(27)9-7-19)24(13-18)32-12-4-11-30-3/h5-10,13,17,22-23,25,28H,4,11-12,14-16H2,1-3H3.
What are the key properties of 5-[2-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-1-hydroxyethyl]-3-propan-2-yloxolan-2-one?
5-[2-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-1-hydroxyethyl]-3-propan-2-yloxolan-2-one has a molecular weight of 460.54 g/mol, XLogP of 4.37, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-1-hydroxyethyl]-3-propan-2-yloxolan-2-one is sourced from PubChem (CID 69172068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).