4-[4-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]methoxy]phenyl]butanoic acid

C27H28O3 — CID 118326650

IUPAC4-[4-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]methoxy]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(OCc2ccccc2-c2ccc3c(c2)CCCC3)cc1
InChIInChI=1S/C27H28O3/c28-27(29)11-5-6-20-12-16-25(17-13-20)30-19-24-9-3-4-10-26(24)23-15-14-21-7-1-2-8-22(21)18-23/h3-4,9-10,12-18H,1-2,5-8,11,19H2,(H,28,29)
InChIKeyVNHQOQWNMSLXEA-UHFFFAOYSA-N
MW400.52 g/mol
LogP6.22
Rot. Bonds8

About 4-[4-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]methoxy]phenyl]butanoic acid

4-[4-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]methoxy]phenyl]butanoic acid (PubChem CID 118326650) has the molecular formula C27H28O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 4-[4-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]methoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]methoxy]phenyl]butanoic acid
PubChem CID118326650
Molecular FormulaC27H28O3
Molecular Weight400.52 g/mol
Exact Mass400.20
IUPAC Name4-[4-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]methoxy]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(OCc2ccccc2-c2ccc3c(c2)CCCC3)cc1
InChIInChI=1S/C27H28O3/c28-27(29)11-5-6-20-12-16-25(17-13-20)30-19-24-9-3-4-10-26(24)23-15-14-21-7-1-2-8-22(21)18-23/h3-4,9-10,12-18H,1-2,5-8,11,19H2,(H,28,29)
InChIKeyVNHQOQWNMSLXEA-UHFFFAOYSA-N
XLogP6.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]methoxy]phenyl]butanoic acid?
The IUPAC name of 4-[4-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]methoxy]phenyl]butanoic acid (CID 118326650) is 4-[4-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]methoxy]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]methoxy]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]methoxy]phenyl]butanoic acid is O=C(O)CCCc1ccc(OCc2ccccc2-c2ccc3c(c2)CCCC3)cc1.
What is the InChIKey of 4-[4-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]methoxy]phenyl]butanoic acid?
The InChIKey is VNHQOQWNMSLXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O3/c28-27(29)11-5-6-20-12-16-25(17-13-20)30-19-24-9-3-4-10-26(24)23-15-14-21-7-1-2-8-22(21)18-23/h3-4,9-10,12-18H,1-2,5-8,11,19H2,(H,28,29).
What are the key properties of 4-[4-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]methoxy]phenyl]butanoic acid?
4-[4-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]methoxy]phenyl]butanoic acid has a molecular weight of 400.52 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]methoxy]phenyl]butanoic acid is sourced from PubChem (CID 118326650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).