3-[4-[[3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)phenyl]methoxy]phenyl]propanoic acid

C24H26O5 — CID 130350894

IUPAC3-[4-[[3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)phenyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2cccc(C3=CCC4(CC3)OCCO4)c2)cc1
InChIInChI=1S/C24H26O5/c25-23(26)9-6-18-4-7-22(8-5-18)27-17-19-2-1-3-21(16-19)20-10-12-24(13-11-20)28-14-15-29-24/h1-5,7-8,10,16H,6,9,11-15,17H2,(H,25,26)
InChIKeyQMKYMPJJDSPZPA-UHFFFAOYSA-N
MW394.47 g/mol
LogP4.59
Rot. Bonds7

About 3-[4-[[3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)phenyl]methoxy]phenyl]propanoic acid

3-[4-[[3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)phenyl]methoxy]phenyl]propanoic acid (PubChem CID 130350894) has the molecular formula C24H26O5 and a molecular weight of 394.47 g/mol. Its IUPAC name is 3-[4-[[3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)phenyl]methoxy]phenyl]propanoic acid
PubChem CID130350894
Molecular FormulaC24H26O5
Molecular Weight394.47 g/mol
Exact Mass394.18
IUPAC Name3-[4-[[3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)phenyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2cccc(C3=CCC4(CC3)OCCO4)c2)cc1
InChIInChI=1S/C24H26O5/c25-23(26)9-6-18-4-7-22(8-5-18)27-17-19-2-1-3-21(16-19)20-10-12-24(13-11-20)28-14-15-29-24/h1-5,7-8,10,16H,6,9,11-15,17H2,(H,25,26)
InChIKeyQMKYMPJJDSPZPA-UHFFFAOYSA-N
XLogP4.59
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoic acid
CID 11300296
3-[4-[(4-phenylphenyl)methoxy]phenyl]propanoic acid
CID 51349860
3-[3-(3-phenylmethoxyphenyl)phenyl]propanoic acid
CID 58239597
ethane;8-phenyl-1,4-dioxaspiro[4.5]dec-7-ene
CID 91004379
3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]propanoic acid
CID 82051730
8-naphthalen-2-yl-1,4-dioxaspiro[4.5]dec-7-ene
CID 134381562
3-[4-[[3-[4-[2-(dimethylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoic acid
CID 58903105
2-[4-[(3-phenylphenyl)methoxy]phenoxy]acetic acid
CID 67146724
methyl 3-(4-phenylmethoxyphenyl)propanoate;3-(4-phenylmethoxyphenyl)propanoic acid
CID 161360857
[1-methyl-4-(4-phenylmethoxyphenyl)cyclohex-3-en-1-yl]methanol
CID 18436343
3-[3-[2-(4-ethylphenoxy)ethoxy]phenyl]propanoic acid
CID 20987714
3-[4-[[4-[[4-[(3-fluorophenyl)methoxy]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]phenyl]methoxy]phenyl]propanoic acid
CID 134157016

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)phenyl]methoxy]phenyl]propanoic acid (CID 130350894) is 3-[4-[[3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)phenyl]methoxy]phenyl]propanoic acid is O=C(O)CCc1ccc(OCc2cccc(C3=CCC4(CC3)OCCO4)c2)cc1.
What is the InChIKey of 3-[4-[[3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is QMKYMPJJDSPZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O5/c25-23(26)9-6-18-4-7-22(8-5-18)27-17-19-2-1-3-21(16-19)20-10-12-24(13-11-20)28-14-15-29-24/h1-5,7-8,10,16H,6,9,11-15,17H2,(H,25,26).
What are the key properties of 3-[4-[[3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)phenyl]methoxy]phenyl]propanoic acid?
3-[4-[[3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 394.47 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 130350894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).