2-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid

C27H28O3 — CID 23111704

IUPAC2-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
SMILESCc1cccc(C)c1-c1cccc(COc2ccc3c(c2)CCCC3CC(=O)O)c1
InChIInChI=1S/C27H28O3/c1-18-6-3-7-19(2)27(18)23-11-4-8-20(14-23)17-30-24-12-13-25-21(15-24)9-5-10-22(25)16-26(28)29/h3-4,6-8,11-15,22H,5,9-10,16-17H2,1-2H3,(H,28,29)
InChIKeyQONYCNAVUDCWLL-UHFFFAOYSA-N
MW400.52 g/mol
LogP6.44
Rot. Bonds6

About 2-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid

2-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid (PubChem CID 23111704) has the molecular formula C27H28O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 2-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
PubChem CID23111704
Molecular FormulaC27H28O3
Molecular Weight400.52 g/mol
Exact Mass400.20
IUPAC Name2-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
SMILESCc1cccc(C)c1-c1cccc(COc2ccc3c(c2)CCCC3CC(=O)O)c1
InChIInChI=1S/C27H28O3/c1-18-6-3-7-19(2)27(18)23-11-4-8-20(14-23)17-30-24-12-13-25-21(15-24)9-5-10-22(25)16-26(28)29/h3-4,6-8,11-15,22H,5,9-10,16-17H2,1-2H3,(H,28,29)
InChIKeyQONYCNAVUDCWLL-UHFFFAOYSA-N
XLogP6.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid?
The IUPAC name of 2-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid (CID 23111704) is 2-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid.
What is the SMILES notation for 2-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid?
The canonical SMILES for 2-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid is Cc1cccc(C)c1-c1cccc(COc2ccc3c(c2)CCCC3CC(=O)O)c1.
What is the InChIKey of 2-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid?
The InChIKey is QONYCNAVUDCWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O3/c1-18-6-3-7-19(2)27(18)23-11-4-8-20(14-23)17-30-24-12-13-25-21(15-24)9-5-10-22(25)16-26(28)29/h3-4,6-8,11-15,22H,5,9-10,16-17H2,1-2H3,(H,28,29).
What are the key properties of 2-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid?
2-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid has a molecular weight of 400.52 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid is sourced from PubChem (CID 23111704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).