2-[4-[1-[3-(4-fluorophenyl)-2-methylphenyl]pentoxy]-2-methylphenoxy]acetic acid

C27H29FO4 — CID 11743745

IUPAC2-[4-[1-[3-(4-fluorophenyl)-2-methylphenyl]pentoxy]-2-methylphenoxy]acetic acid
SMILESCCCCC(Oc1ccc(OCC(=O)O)c(C)c1)c1cccc(-c2ccc(F)cc2)c1C
InChIInChI=1S/C27H29FO4/c1-4-5-9-26(32-22-14-15-25(18(2)16-22)31-17-27(29)30)24-8-6-7-23(19(24)3)20-10-12-21(28)13-11-20/h6-8,10-16,26H,4-5,9,17H2,1-3H3,(H,29,30)
InChIKeyYJJVPNNZUMTSRF-UHFFFAOYSA-N
MW436.52 g/mol
LogP6.88
Rot. Bonds10

About 2-[4-[1-[3-(4-fluorophenyl)-2-methylphenyl]pentoxy]-2-methylphenoxy]acetic acid

2-[4-[1-[3-(4-fluorophenyl)-2-methylphenyl]pentoxy]-2-methylphenoxy]acetic acid (PubChem CID 11743745) has the molecular formula C27H29FO4 and a molecular weight of 436.52 g/mol. Its IUPAC name is 2-[4-[1-[3-(4-fluorophenyl)-2-methylphenyl]pentoxy]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[1-[3-(4-fluorophenyl)-2-methylphenyl]pentoxy]-2-methylphenoxy]acetic acid
PubChem CID11743745
Molecular FormulaC27H29FO4
Molecular Weight436.52 g/mol
Exact Mass436.20
IUPAC Name2-[4-[1-[3-(4-fluorophenyl)-2-methylphenyl]pentoxy]-2-methylphenoxy]acetic acid
SMILESCCCCC(Oc1ccc(OCC(=O)O)c(C)c1)c1cccc(-c2ccc(F)cc2)c1C
InChIInChI=1S/C27H29FO4/c1-4-5-9-26(32-22-14-15-25(18(2)16-22)31-17-27(29)30)24-8-6-7-23(19(24)3)20-10-12-21(28)13-11-20/h6-8,10-16,26H,4-5,9,17H2,1-3H3,(H,29,30)
InChIKeyYJJVPNNZUMTSRF-UHFFFAOYSA-N
XLogP6.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[3-(4-fluorophenyl)-2-methylphenyl]pentoxy]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[1-[3-(4-fluorophenyl)-2-methylphenyl]pentoxy]-2-methylphenoxy]acetic acid (CID 11743745) is 2-[4-[1-[3-(4-fluorophenyl)-2-methylphenyl]pentoxy]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[1-[3-(4-fluorophenyl)-2-methylphenyl]pentoxy]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[1-[3-(4-fluorophenyl)-2-methylphenyl]pentoxy]-2-methylphenoxy]acetic acid is CCCCC(Oc1ccc(OCC(=O)O)c(C)c1)c1cccc(-c2ccc(F)cc2)c1C.
What is the InChIKey of 2-[4-[1-[3-(4-fluorophenyl)-2-methylphenyl]pentoxy]-2-methylphenoxy]acetic acid?
The InChIKey is YJJVPNNZUMTSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FO4/c1-4-5-9-26(32-22-14-15-25(18(2)16-22)31-17-27(29)30)24-8-6-7-23(19(24)3)20-10-12-21(28)13-11-20/h6-8,10-16,26H,4-5,9,17H2,1-3H3,(H,29,30).
What are the key properties of 2-[4-[1-[3-(4-fluorophenyl)-2-methylphenyl]pentoxy]-2-methylphenoxy]acetic acid?
2-[4-[1-[3-(4-fluorophenyl)-2-methylphenyl]pentoxy]-2-methylphenoxy]acetic acid has a molecular weight of 436.52 g/mol, XLogP of 6.88, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[3-(4-fluorophenyl)-2-methylphenyl]pentoxy]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 11743745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).