2-[[2,5-bis(2-phenylethoxy)phenyl]methyl]hexanoic acid

C29H34O4 — CID 53363222

IUPAC2-[[2,5-bis(2-phenylethoxy)phenyl]methyl]hexanoic acid
SMILESCCCCC(Cc1cc(OCCc2ccccc2)ccc1OCCc1ccccc1)C(=O)O
InChIInChI=1S/C29H34O4/c1-2-3-14-25(29(30)31)21-26-22-27(32-19-17-23-10-6-4-7-11-23)15-16-28(26)33-20-18-24-12-8-5-9-13-24/h4-13,15-16,22,25H,2-3,14,17-21H2,1H3,(H,30,31)
InChIKeyOBQTVQRLGOQNRJ-UHFFFAOYSA-N
MW446.59 g/mol
LogP6.36
Rot. Bonds14

About 2-[[2,5-bis(2-phenylethoxy)phenyl]methyl]hexanoic acid

2-[[2,5-bis(2-phenylethoxy)phenyl]methyl]hexanoic acid (PubChem CID 53363222) has the molecular formula C29H34O4 and a molecular weight of 446.59 g/mol. Its IUPAC name is 2-[[2,5-bis(2-phenylethoxy)phenyl]methyl]hexanoic acid.

Molecular Properties

Compound Name2-[[2,5-bis(2-phenylethoxy)phenyl]methyl]hexanoic acid
PubChem CID53363222
Molecular FormulaC29H34O4
Molecular Weight446.59 g/mol
Exact Mass446.25
IUPAC Name2-[[2,5-bis(2-phenylethoxy)phenyl]methyl]hexanoic acid
SMILESCCCCC(Cc1cc(OCCc2ccccc2)ccc1OCCc1ccccc1)C(=O)O
InChIInChI=1S/C29H34O4/c1-2-3-14-25(29(30)31)21-26-22-27(32-19-17-23-10-6-4-7-11-23)15-16-28(26)33-20-18-24-12-8-5-9-13-24/h4-13,15-16,22,25H,2-3,14,17-21H2,1H3,(H,30,31)
InChIKeyOBQTVQRLGOQNRJ-UHFFFAOYSA-N
XLogP6.36
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,5-bis(2-phenylethoxy)phenyl]methyl]hexanoic acid?
The IUPAC name of 2-[[2,5-bis(2-phenylethoxy)phenyl]methyl]hexanoic acid (CID 53363222) is 2-[[2,5-bis(2-phenylethoxy)phenyl]methyl]hexanoic acid.
What is the SMILES notation for 2-[[2,5-bis(2-phenylethoxy)phenyl]methyl]hexanoic acid?
The canonical SMILES for 2-[[2,5-bis(2-phenylethoxy)phenyl]methyl]hexanoic acid is CCCCC(Cc1cc(OCCc2ccccc2)ccc1OCCc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[2,5-bis(2-phenylethoxy)phenyl]methyl]hexanoic acid?
The InChIKey is OBQTVQRLGOQNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O4/c1-2-3-14-25(29(30)31)21-26-22-27(32-19-17-23-10-6-4-7-11-23)15-16-28(26)33-20-18-24-12-8-5-9-13-24/h4-13,15-16,22,25H,2-3,14,17-21H2,1H3,(H,30,31).
What are the key properties of 2-[[2,5-bis(2-phenylethoxy)phenyl]methyl]hexanoic acid?
2-[[2,5-bis(2-phenylethoxy)phenyl]methyl]hexanoic acid has a molecular weight of 446.59 g/mol, XLogP of 6.36, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,5-bis(2-phenylethoxy)phenyl]methyl]hexanoic acid is sourced from PubChem (CID 53363222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).