3-[2-methyl-4-[(3R)-3-(2-phenoxy-4-propan-2-ylphenoxy)butoxy]phenyl]propanoic acid

C29H34O5 — CID 11784494

IUPAC3-[2-methyl-4-[(3R)-3-(2-phenoxy-4-propan-2-ylphenoxy)butoxy]phenyl]propanoic acid
SMILESCc1cc(OCC[C@@H](C)Oc2ccc(C(C)C)cc2Oc2ccccc2)ccc1CCC(=O)O
InChIInChI=1S/C29H34O5/c1-20(2)24-11-14-27(28(19-24)34-25-8-6-5-7-9-25)33-22(4)16-17-32-26-13-10-23(21(3)18-26)12-15-29(30)31/h5-11,13-14,18-20,22H,12,15-17H2,1-4H3,(H,30,31)/t22-/m1/s1
InChIKeyXIMDCNRUDTUQFJ-JOCHJYFZSA-N
MW462.59 g/mol
LogP7.16
Rot. Bonds12

About 3-[2-methyl-4-[(3R)-3-(2-phenoxy-4-propan-2-ylphenoxy)butoxy]phenyl]propanoic acid

3-[2-methyl-4-[(3R)-3-(2-phenoxy-4-propan-2-ylphenoxy)butoxy]phenyl]propanoic acid (PubChem CID 11784494) has the molecular formula C29H34O5 and a molecular weight of 462.59 g/mol. Its IUPAC name is 3-[2-methyl-4-[(3R)-3-(2-phenoxy-4-propan-2-ylphenoxy)butoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-methyl-4-[(3R)-3-(2-phenoxy-4-propan-2-ylphenoxy)butoxy]phenyl]propanoic acid
PubChem CID11784494
Molecular FormulaC29H34O5
Molecular Weight462.59 g/mol
Exact Mass462.24
IUPAC Name3-[2-methyl-4-[(3R)-3-(2-phenoxy-4-propan-2-ylphenoxy)butoxy]phenyl]propanoic acid
SMILESCc1cc(OCC[C@@H](C)Oc2ccc(C(C)C)cc2Oc2ccccc2)ccc1CCC(=O)O
InChIInChI=1S/C29H34O5/c1-20(2)24-11-14-27(28(19-24)34-25-8-6-5-7-9-25)33-22(4)16-17-32-26-13-10-23(21(3)18-26)12-15-29(30)31/h5-11,13-14,18-20,22H,12,15-17H2,1-4H3,(H,30,31)/t22-/m1/s1
InChIKeyXIMDCNRUDTUQFJ-JOCHJYFZSA-N
XLogP7.16
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[(2R)-4-(4-ethyl-2-phenoxyphenoxy)butan-2-yl]oxy-2-methylphenyl]propanoic acid
CID 58753729
methyl 3-[2-methyl-4-[(3R)-3-(2-phenoxy-4-propan-2-ylphenoxy)butyl]sulfanylphenyl]propanoate
CID 58753691
3-[4-[3-(4-chloro-2-phenoxyphenoxy)butoxy]-2-fluorophenyl]propanoic acid
CID 69424382
ethane;3-[2-methyl-4-[3-(2-phenoxy-4-propan-2-ylphenoxy)propylsulfanyl]phenyl]propanoic acid
CID 143007387
3-[4-[(3R)-3-(4-ethyl-2-phenoxyphenoxy)butyl]sulfanyl-2-methylphenyl]propanoic acid
CID 58753855
3-[4-[(3R)-3-(3-benzoylnaphthalen-2-yl)oxybutoxy]-2-methylphenyl]propanoic acid
CID 58753628
3-[4-[(3R)-3-(2-benzoyl-4,5-dichlorophenoxy)butoxy]-2-methylphenyl]propanoic acid
CID 58753703
3-[2-ethyl-4-[(2R)-4-(4-methyl-2-phenoxyphenoxy)butan-2-yl]oxyphenyl]propanoic acid
CID 58753990
3-[4-[3-[2-benzoyl-4-(trifluoromethoxy)phenoxy]butoxy]-2-methylphenyl]propanoic acid
CID 58753678
3-[2-methyl-4-[(3R)-3-quinolin-8-yloxybutoxy]phenyl]propanoic acid
CID 58753891
3-[4-[3-(4-chloro-2-phenoxyphenoxy)-2-methylpropoxy]-2-methylphenyl]propanoic acid
CID 58753663
3-[4-[(3R)-3-[4-ethyl-2-(N-methoxy-C-phenylcarbonimidoyl)phenoxy]butoxy]-2-methylphenyl]propanoic acid
CID 87922701

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-[(3R)-3-(2-phenoxy-4-propan-2-ylphenoxy)butoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-methyl-4-[(3R)-3-(2-phenoxy-4-propan-2-ylphenoxy)butoxy]phenyl]propanoic acid (CID 11784494) is 3-[2-methyl-4-[(3R)-3-(2-phenoxy-4-propan-2-ylphenoxy)butoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-methyl-4-[(3R)-3-(2-phenoxy-4-propan-2-ylphenoxy)butoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-methyl-4-[(3R)-3-(2-phenoxy-4-propan-2-ylphenoxy)butoxy]phenyl]propanoic acid is Cc1cc(OCC[C@@H](C)Oc2ccc(C(C)C)cc2Oc2ccccc2)ccc1CCC(=O)O.
What is the InChIKey of 3-[2-methyl-4-[(3R)-3-(2-phenoxy-4-propan-2-ylphenoxy)butoxy]phenyl]propanoic acid?
The InChIKey is XIMDCNRUDTUQFJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H34O5/c1-20(2)24-11-14-27(28(19-24)34-25-8-6-5-7-9-25)33-22(4)16-17-32-26-13-10-23(21(3)18-26)12-15-29(30)31/h5-11,13-14,18-20,22H,12,15-17H2,1-4H3,(H,30,31)/t22-/m1/s1.
What are the key properties of 3-[2-methyl-4-[(3R)-3-(2-phenoxy-4-propan-2-ylphenoxy)butoxy]phenyl]propanoic acid?
3-[2-methyl-4-[(3R)-3-(2-phenoxy-4-propan-2-ylphenoxy)butoxy]phenyl]propanoic acid has a molecular weight of 462.59 g/mol, XLogP of 7.16, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-[(3R)-3-(2-phenoxy-4-propan-2-ylphenoxy)butoxy]phenyl]propanoic acid is sourced from PubChem (CID 11784494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).