2-[4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]phenoxy]acetic acid

C25H26O5 — CID 19972046

IUPAC2-[4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]phenoxy]acetic acid
SMILESCC(C)(COCc1cccc(Oc2ccccc2)c1)c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C25H26O5/c1-25(2,20-11-13-21(14-12-20)29-17-24(26)27)18-28-16-19-7-6-10-23(15-19)30-22-8-4-3-5-9-22/h3-15H,16-18H2,1-2H3,(H,26,27)
InChIKeyMTPRVLMUBVWJNG-UHFFFAOYSA-N
MW406.48 g/mol
LogP5.44
Rot. Bonds10

About 2-[4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]phenoxy]acetic acid

2-[4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]phenoxy]acetic acid (PubChem CID 19972046) has the molecular formula C25H26O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is 2-[4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]phenoxy]acetic acid
PubChem CID19972046
Molecular FormulaC25H26O5
Molecular Weight406.48 g/mol
Exact Mass406.18
IUPAC Name2-[4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]phenoxy]acetic acid
SMILESCC(C)(COCc1cccc(Oc2ccccc2)c1)c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C25H26O5/c1-25(2,20-11-13-21(14-12-20)29-17-24(26)27)18-28-16-19-7-6-10-23(15-19)30-22-8-4-3-5-9-22/h3-15H,16-18H2,1-2H3,(H,26,27)
InChIKeyMTPRVLMUBVWJNG-UHFFFAOYSA-N
XLogP5.44
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.48
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]phenyl]ethanone
CID 3067165
1-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-(2,2,2-trifluoroethoxy)benzene
CID 13194645
1-methoxy-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 3067110
1-[(Z)-but-2-en-2-yl]-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 20840945
2-chloro-1-ethoxy-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 3067183
2-bromo-1-methoxy-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 139636498
1-ethoxy-4-(2-methyl-1-phenylmethoxypropan-2-yl)benzene
CID 142632162
1-bromo-3-chloro-2-ethoxy-5-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 19880749
chloromethane;2-phenoxyacetic acid
CID 157255542
1-butan-2-yloxy-2-chloro-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 139636486
1-[1,1-difluoro-2-methyl-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-(trifluoromethoxy)benzene
CID 19828146
2-[4-[(3-phenylphenyl)methoxy]phenoxy]acetic acid
CID 67146724

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]phenoxy]acetic acid (CID 19972046) is 2-[4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]phenoxy]acetic acid is CC(C)(COCc1cccc(Oc2ccccc2)c1)c1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]phenoxy]acetic acid?
The InChIKey is MTPRVLMUBVWJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O5/c1-25(2,20-11-13-21(14-12-20)29-17-24(26)27)18-28-16-19-7-6-10-23(15-19)30-22-8-4-3-5-9-22/h3-15H,16-18H2,1-2H3,(H,26,27).
What are the key properties of 2-[4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]phenoxy]acetic acid?
2-[4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]phenoxy]acetic acid has a molecular weight of 406.48 g/mol, XLogP of 5.44, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 19972046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).