3-[4-[[4-[[4-[(3-fluorophenyl)methoxy]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]phenyl]methoxy]phenyl]propanoic acid

C33H38FNO5 — CID 134157016

IUPAC3-[4-[[4-[[4-[(3-fluorophenyl)methoxy]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]phenyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2ccc(CN3CCC4(CC3)CC(OCc3cccc(F)c3)CCO4)cc2)cc1
InChIInChI=1S/C33H38FNO5/c34-29-3-1-2-28(20-29)24-39-31-14-19-40-33(21-31)15-17-35(18-16-33)22-26-4-6-27(7-5-26)23-38-30-11-8-25(9-12-30)10-13-32(36)37/h1-9,11-12,20,31H,10,13-19,21-24H2,(H,36,37)
InChIKeyLYMGLMYINZOWEI-UHFFFAOYSA-N
MW547.67 g/mol
LogP6.15
Rot. Bonds11

About 3-[4-[[4-[[4-[(3-fluorophenyl)methoxy]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]phenyl]methoxy]phenyl]propanoic acid

3-[4-[[4-[[4-[(3-fluorophenyl)methoxy]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]phenyl]methoxy]phenyl]propanoic acid (PubChem CID 134157016) has the molecular formula C33H38FNO5 and a molecular weight of 547.67 g/mol. Its IUPAC name is 3-[4-[[4-[[4-[(3-fluorophenyl)methoxy]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[4-[[4-[(3-fluorophenyl)methoxy]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]phenyl]methoxy]phenyl]propanoic acid
PubChem CID134157016
Molecular FormulaC33H38FNO5
Molecular Weight547.67 g/mol
Exact Mass547.27
IUPAC Name3-[4-[[4-[[4-[(3-fluorophenyl)methoxy]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]phenyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2ccc(CN3CCC4(CC3)CC(OCc3cccc(F)c3)CCO4)cc2)cc1
InChIInChI=1S/C33H38FNO5/c34-29-3-1-2-28(20-29)24-39-31-14-19-40-33(21-31)15-17-35(18-16-33)22-26-4-6-27(7-5-26)23-38-30-11-8-25(9-12-30)10-13-32(36)37/h1-9,11-12,20,31H,10,13-19,21-24H2,(H,36,37)
InChIKeyLYMGLMYINZOWEI-UHFFFAOYSA-N
XLogP6.15
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.67
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[[4-[(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methyl]phenyl]methoxy]phenyl]propanoic acid
CID 134130823
3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoic acid
CID 11300296
(2,5-difluorophenyl)-(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
CID 91918073
(3R)-8-[(3-fluorophenyl)methyl]-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
CID 97418992
2-(3-fluorophenyl)-1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)ethanone
CID 91917976
(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-pyridin-4-ylmethanone
CID 91918097
(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-thiophen-3-ylmethanone
CID 91907726
(2-methoxyphenyl)-(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
CID 91918090
2-[[(3R,5R)-7-[(3-fluorophenyl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-N,N-dimethylacetamide
CID 97394293
3-(3,5-dimethylpyrazol-1-yl)-1-(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one
CID 91918100
3-[4-[[4-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid
CID 23159958
N-[1-[[4-[2-[4-[(3-fluorophenyl)methoxy]-2-oxo-1-pyridinyl]ethyl]phenyl]methyl]piperidin-4-yl]acetamide
CID 58042759

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[[4-[(3-fluorophenyl)methoxy]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[4-[[4-[(3-fluorophenyl)methoxy]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]phenyl]methoxy]phenyl]propanoic acid (CID 134157016) is 3-[4-[[4-[[4-[(3-fluorophenyl)methoxy]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[4-[[4-[(3-fluorophenyl)methoxy]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[4-[[4-[(3-fluorophenyl)methoxy]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]phenyl]methoxy]phenyl]propanoic acid is O=C(O)CCc1ccc(OCc2ccc(CN3CCC4(CC3)CC(OCc3cccc(F)c3)CCO4)cc2)cc1.
What is the InChIKey of 3-[4-[[4-[[4-[(3-fluorophenyl)methoxy]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is LYMGLMYINZOWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FNO5/c34-29-3-1-2-28(20-29)24-39-31-14-19-40-33(21-31)15-17-35(18-16-33)22-26-4-6-27(7-5-26)23-38-30-11-8-25(9-12-30)10-13-32(36)37/h1-9,11-12,20,31H,10,13-19,21-24H2,(H,36,37).
What are the key properties of 3-[4-[[4-[[4-[(3-fluorophenyl)methoxy]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]phenyl]methoxy]phenyl]propanoic acid?
3-[4-[[4-[[4-[(3-fluorophenyl)methoxy]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 547.67 g/mol, XLogP of 6.15, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[[4-[(3-fluorophenyl)methoxy]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 134157016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).