3-cyclopropyl-2-methyl-3-[3-[[3-(2-propan-2-yloxyphenoxy)cyclobutyl]methoxy]phenyl]propanoic acid

C27H34O5 — CID 123199473

IUPAC3-cyclopropyl-2-methyl-3-[3-[[3-(2-propan-2-yloxyphenoxy)cyclobutyl]methoxy]phenyl]propanoic acid
SMILESCC(C)Oc1ccccc1OC1CC(COc2cccc(C(C3CC3)C(C)C(=O)O)c2)C1
InChIInChI=1S/C27H34O5/c1-17(2)31-24-9-4-5-10-25(24)32-23-13-19(14-23)16-30-22-8-6-7-21(15-22)26(20-11-12-20)18(3)27(28)29/h4-10,15,17-20,23,26H,11-14,16H2,1-3H3,(H,28,29)
InChIKeyQWLZBVTZRHBEKV-UHFFFAOYSA-N
MW438.56 g/mol
LogP5.92
Rot. Bonds11

About 3-cyclopropyl-2-methyl-3-[3-[[3-(2-propan-2-yloxyphenoxy)cyclobutyl]methoxy]phenyl]propanoic acid

3-cyclopropyl-2-methyl-3-[3-[[3-(2-propan-2-yloxyphenoxy)cyclobutyl]methoxy]phenyl]propanoic acid (PubChem CID 123199473) has the molecular formula C27H34O5 and a molecular weight of 438.56 g/mol. Its IUPAC name is 3-cyclopropyl-2-methyl-3-[3-[[3-(2-propan-2-yloxyphenoxy)cyclobutyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-2-methyl-3-[3-[[3-(2-propan-2-yloxyphenoxy)cyclobutyl]methoxy]phenyl]propanoic acid
PubChem CID123199473
Molecular FormulaC27H34O5
Molecular Weight438.56 g/mol
Exact Mass438.24
IUPAC Name3-cyclopropyl-2-methyl-3-[3-[[3-(2-propan-2-yloxyphenoxy)cyclobutyl]methoxy]phenyl]propanoic acid
SMILESCC(C)Oc1ccccc1OC1CC(COc2cccc(C(C3CC3)C(C)C(=O)O)c2)C1
InChIInChI=1S/C27H34O5/c1-17(2)31-24-9-4-5-10-25(24)32-23-13-19(14-23)16-30-22-8-6-7-21(15-22)26(20-11-12-20)18(3)27(28)29/h4-10,15,17-20,23,26H,11-14,16H2,1-3H3,(H,28,29)
InChIKeyQWLZBVTZRHBEKV-UHFFFAOYSA-N
XLogP5.92
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.56
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-3-cyclopropyl-3-[3-[[3-(3-ethoxyphenoxy)cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid
CID 118301917
(2S,3R)-3-cyclopropyl-3-[3-[(3-iodocyclobutyl)methoxy]phenyl]-2-methylpropanoic acid
CID 118296164
2-methyl-3-[3-[[3-(2-propan-2-yloxyphenoxy)cyclobutyl]methoxy]phenyl]propanoic acid
CID 144899336
3-cyclopropyl-2-methyl-3-[3-[[3-(1H-pyrazol-5-yloxy)cyclobutyl]methoxy]phenyl]propanoic acid
CID 123445649
3-[3-[[2-(cyclodecapentaenyl)cyclopropyl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid
CID 123594613
(2S,3R)-3-cyclopropyl-3-[3-[[3-[1,4-dimethyl-5-(trifluoromethyl)pyrazol-3-yl]oxycyclobutyl]methoxy]phenyl]-2-methylpropanoic acid
CID 118301878
(2S,3R)-3-cyclopropyl-3-[3-[[3-(2-methoxy-4-pyridinyl)cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid
CID 118296116
methyl 3-cyclopropyl-3-[3-[(3-iodocyclobutyl)methoxy]phenyl]-2-methylpropanoate
CID 118296138
(2S,3R)-3-cyclopropyl-2-methyl-3-[3-[[(1S,2S)-2-(3-methylphenyl)cyclopropyl]methoxy]phenyl]propanoic acid
CID 122694590
cyclopropane;3-[3-[[3-(2-methoxyphenoxy)cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid
CID 144899354
cyclopropane;2-methyl-3-[3-[(3-phenoxycyclobutyl)methoxy]phenyl]propanoic acid
CID 144899368
(2S)-3-cyclopropyl-3-[3-[[(1S,2S)-2-[2-fluoro-5-(trifluoromethoxy)phenyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoic acid
CID 155071079

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-methyl-3-[3-[[3-(2-propan-2-yloxyphenoxy)cyclobutyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-2-methyl-3-[3-[[3-(2-propan-2-yloxyphenoxy)cyclobutyl]methoxy]phenyl]propanoic acid (CID 123199473) is 3-cyclopropyl-2-methyl-3-[3-[[3-(2-propan-2-yloxyphenoxy)cyclobutyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-2-methyl-3-[3-[[3-(2-propan-2-yloxyphenoxy)cyclobutyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-2-methyl-3-[3-[[3-(2-propan-2-yloxyphenoxy)cyclobutyl]methoxy]phenyl]propanoic acid is CC(C)Oc1ccccc1OC1CC(COc2cccc(C(C3CC3)C(C)C(=O)O)c2)C1.
What is the InChIKey of 3-cyclopropyl-2-methyl-3-[3-[[3-(2-propan-2-yloxyphenoxy)cyclobutyl]methoxy]phenyl]propanoic acid?
The InChIKey is QWLZBVTZRHBEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O5/c1-17(2)31-24-9-4-5-10-25(24)32-23-13-19(14-23)16-30-22-8-6-7-21(15-22)26(20-11-12-20)18(3)27(28)29/h4-10,15,17-20,23,26H,11-14,16H2,1-3H3,(H,28,29).
What are the key properties of 3-cyclopropyl-2-methyl-3-[3-[[3-(2-propan-2-yloxyphenoxy)cyclobutyl]methoxy]phenyl]propanoic acid?
3-cyclopropyl-2-methyl-3-[3-[[3-(2-propan-2-yloxyphenoxy)cyclobutyl]methoxy]phenyl]propanoic acid has a molecular weight of 438.56 g/mol, XLogP of 5.92, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-methyl-3-[3-[[3-(2-propan-2-yloxyphenoxy)cyclobutyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 123199473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).