3-[4-[3-(4-chloro-2-phenoxyphenoxy)-2-methylpropoxy]-2-methylphenyl]propanoic acid

C26H27ClO5 — CID 58753663

IUPAC3-[4-[3-(4-chloro-2-phenoxyphenoxy)-2-methylpropoxy]-2-methylphenyl]propanoic acid
SMILESCc1cc(OCC(C)COc2ccc(Cl)cc2Oc2ccccc2)ccc1CCC(=O)O
InChIInChI=1S/C26H27ClO5/c1-18(16-30-23-11-8-20(19(2)14-23)9-13-26(28)29)17-31-24-12-10-21(27)15-25(24)32-22-6-4-3-5-7-22/h3-8,10-12,14-15,18H,9,13,16-17H2,1-2H3,(H,28,29)
InChIKeySNKIWMHWTQIAOI-UHFFFAOYSA-N
MW454.95 g/mol
LogP6.55
Rot. Bonds11

About 3-[4-[3-(4-chloro-2-phenoxyphenoxy)-2-methylpropoxy]-2-methylphenyl]propanoic acid

3-[4-[3-(4-chloro-2-phenoxyphenoxy)-2-methylpropoxy]-2-methylphenyl]propanoic acid (PubChem CID 58753663) has the molecular formula C26H27ClO5 and a molecular weight of 454.95 g/mol. Its IUPAC name is 3-[4-[3-(4-chloro-2-phenoxyphenoxy)-2-methylpropoxy]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-(4-chloro-2-phenoxyphenoxy)-2-methylpropoxy]-2-methylphenyl]propanoic acid
PubChem CID58753663
Molecular FormulaC26H27ClO5
Molecular Weight454.95 g/mol
Exact Mass454.15
IUPAC Name3-[4-[3-(4-chloro-2-phenoxyphenoxy)-2-methylpropoxy]-2-methylphenyl]propanoic acid
SMILESCc1cc(OCC(C)COc2ccc(Cl)cc2Oc2ccccc2)ccc1CCC(=O)O
InChIInChI=1S/C26H27ClO5/c1-18(16-30-23-11-8-20(19(2)14-23)9-13-26(28)29)17-31-24-12-10-21(27)15-25(24)32-22-6-4-3-5-7-22/h3-8,10-12,14-15,18H,9,13,16-17H2,1-2H3,(H,28,29)
InChIKeySNKIWMHWTQIAOI-UHFFFAOYSA-N
XLogP6.55
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.95
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-[3-(4-chloro-2-phenoxyphenoxy)-2-methylpropoxy]-2-methylphenyl]propanoic acid with MolForge

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Related Compounds

3-[4-[3-[4-(difluoromethyl)-2-phenoxyphenoxy]-2-methylpropoxy]-2-ethylphenyl]propanoic acid
CID 143007439
3-[4-[3-(4-chloro-2-phenoxyphenoxy)butoxy]-2-fluorophenyl]propanoic acid
CID 69424382
3-[4-[(2R)-4-(4-ethyl-2-phenoxyphenoxy)butan-2-yl]oxy-2-methylphenyl]propanoic acid
CID 58753729
3-[2-methyl-4-[(3R)-3-(2-phenoxy-4-propan-2-ylphenoxy)butoxy]phenyl]propanoic acid
CID 11784494
ethane;3-[2-methyl-4-[3-(2-phenoxy-4-propan-2-ylphenoxy)propylsulfanyl]phenyl]propanoic acid
CID 143007387
3-(2-methyl-4-phenylmethoxyphenyl)propanoic acid
CID 59522903
3-[2-(4-chlorophenoxy)phenyl]propanoic acid
CID 2764439
2-[4-[3-(4-chloro-2-phenoxyphenoxy)phenoxy]-2-methylphenyl]sulfanylacetic acid
CID 11785199
3-[2-ethyl-4-[(2R)-4-(4-methyl-2-phenoxyphenoxy)butan-2-yl]oxyphenyl]propanoic acid
CID 58753990
3-[4-[(3R)-3-(2-benzoyl-4,5-dichlorophenoxy)butoxy]-2-methylphenyl]propanoic acid
CID 58753703
3-[4-[(3R)-3-(4-ethyl-2-phenoxyphenoxy)butyl]sulfanyl-2-methylphenyl]propanoic acid
CID 58753855
methyl 3-(5-chloro-2-phenoxyphenyl)propanoate
CID 70289797

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4-chloro-2-phenoxyphenoxy)-2-methylpropoxy]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[3-(4-chloro-2-phenoxyphenoxy)-2-methylpropoxy]-2-methylphenyl]propanoic acid (CID 58753663) is 3-[4-[3-(4-chloro-2-phenoxyphenoxy)-2-methylpropoxy]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-(4-chloro-2-phenoxyphenoxy)-2-methylpropoxy]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-(4-chloro-2-phenoxyphenoxy)-2-methylpropoxy]-2-methylphenyl]propanoic acid is Cc1cc(OCC(C)COc2ccc(Cl)cc2Oc2ccccc2)ccc1CCC(=O)O.
What is the InChIKey of 3-[4-[3-(4-chloro-2-phenoxyphenoxy)-2-methylpropoxy]-2-methylphenyl]propanoic acid?
The InChIKey is SNKIWMHWTQIAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClO5/c1-18(16-30-23-11-8-20(19(2)14-23)9-13-26(28)29)17-31-24-12-10-21(27)15-25(24)32-22-6-4-3-5-7-22/h3-8,10-12,14-15,18H,9,13,16-17H2,1-2H3,(H,28,29).
What are the key properties of 3-[4-[3-(4-chloro-2-phenoxyphenoxy)-2-methylpropoxy]-2-methylphenyl]propanoic acid?
3-[4-[3-(4-chloro-2-phenoxyphenoxy)-2-methylpropoxy]-2-methylphenyl]propanoic acid has a molecular weight of 454.95 g/mol, XLogP of 6.55, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(4-chloro-2-phenoxyphenoxy)-2-methylpropoxy]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 58753663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).