2-[3-fluoro-4-(3-oxopropyl)-2,6-dipropylphenoxy]-2-(4-propan-2-ylphenyl)acetic acid

C26H33FO4 — CID 87954125

IUPAC2-[3-fluoro-4-(3-oxopropyl)-2,6-dipropylphenoxy]-2-(4-propan-2-ylphenyl)acetic acid
SMILESCCCc1cc(CCC=O)c(F)c(CCC)c1OC(C(=O)O)c1ccc(C(C)C)cc1
InChIInChI=1S/C26H33FO4/c1-5-8-21-16-20(10-7-15-28)23(27)22(9-6-2)24(21)31-25(26(29)30)19-13-11-18(12-14-19)17(3)4/h11-17,25H,5-10H2,1-4H3,(H,29,30)
InChIKeyZWFHNJBTOPHPPO-UHFFFAOYSA-N
MW428.54 g/mol
LogP6.19
Rot. Bonds12

About 2-[3-fluoro-4-(3-oxopropyl)-2,6-dipropylphenoxy]-2-(4-propan-2-ylphenyl)acetic acid

2-[3-fluoro-4-(3-oxopropyl)-2,6-dipropylphenoxy]-2-(4-propan-2-ylphenyl)acetic acid (PubChem CID 87954125) has the molecular formula C26H33FO4 and a molecular weight of 428.54 g/mol. Its IUPAC name is 2-[3-fluoro-4-(3-oxopropyl)-2,6-dipropylphenoxy]-2-(4-propan-2-ylphenyl)acetic acid.

Molecular Properties

Compound Name2-[3-fluoro-4-(3-oxopropyl)-2,6-dipropylphenoxy]-2-(4-propan-2-ylphenyl)acetic acid
PubChem CID87954125
Molecular FormulaC26H33FO4
Molecular Weight428.54 g/mol
Exact Mass428.24
IUPAC Name2-[3-fluoro-4-(3-oxopropyl)-2,6-dipropylphenoxy]-2-(4-propan-2-ylphenyl)acetic acid
SMILESCCCc1cc(CCC=O)c(F)c(CCC)c1OC(C(=O)O)c1ccc(C(C)C)cc1
InChIInChI=1S/C26H33FO4/c1-5-8-21-16-20(10-7-15-28)23(27)22(9-6-2)24(21)31-25(26(29)30)19-13-11-18(12-14-19)17(3)4/h11-17,25H,5-10H2,1-4H3,(H,29,30)
InChIKeyZWFHNJBTOPHPPO-UHFFFAOYSA-N
XLogP6.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.54
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(3-oxopropyl)-2,6-dipropylphenoxy]-2-(4-propan-2-ylphenyl)acetic acid?
The IUPAC name of 2-[3-fluoro-4-(3-oxopropyl)-2,6-dipropylphenoxy]-2-(4-propan-2-ylphenyl)acetic acid (CID 87954125) is 2-[3-fluoro-4-(3-oxopropyl)-2,6-dipropylphenoxy]-2-(4-propan-2-ylphenyl)acetic acid.
What is the SMILES notation for 2-[3-fluoro-4-(3-oxopropyl)-2,6-dipropylphenoxy]-2-(4-propan-2-ylphenyl)acetic acid?
The canonical SMILES for 2-[3-fluoro-4-(3-oxopropyl)-2,6-dipropylphenoxy]-2-(4-propan-2-ylphenyl)acetic acid is CCCc1cc(CCC=O)c(F)c(CCC)c1OC(C(=O)O)c1ccc(C(C)C)cc1.
What is the InChIKey of 2-[3-fluoro-4-(3-oxopropyl)-2,6-dipropylphenoxy]-2-(4-propan-2-ylphenyl)acetic acid?
The InChIKey is ZWFHNJBTOPHPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FO4/c1-5-8-21-16-20(10-7-15-28)23(27)22(9-6-2)24(21)31-25(26(29)30)19-13-11-18(12-14-19)17(3)4/h11-17,25H,5-10H2,1-4H3,(H,29,30).
What are the key properties of 2-[3-fluoro-4-(3-oxopropyl)-2,6-dipropylphenoxy]-2-(4-propan-2-ylphenyl)acetic acid?
2-[3-fluoro-4-(3-oxopropyl)-2,6-dipropylphenoxy]-2-(4-propan-2-ylphenyl)acetic acid has a molecular weight of 428.54 g/mol, XLogP of 6.19, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(3-oxopropyl)-2,6-dipropylphenoxy]-2-(4-propan-2-ylphenyl)acetic acid is sourced from PubChem (CID 87954125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).