2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]acetic acid

C22H25FO6 — CID 14425686

IUPAC2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]acetic acid
SMILESCCCc1c(OCCCOc2ccc(CC(=O)O)cc2F)ccc(C(C)=O)c1O
InChIInChI=1S/C22H25FO6/c1-3-5-17-19(9-7-16(14(2)24)22(17)27)28-10-4-11-29-20-8-6-15(12-18(20)23)13-21(25)26/h6-9,12,27H,3-5,10-11,13H2,1-2H3,(H,25,26)
InChIKeyHHJXTSFOUNTCGX-UHFFFAOYSA-N
MW404.43 g/mol
LogP4.16
Rot. Bonds11

About 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]acetic acid

2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]acetic acid (PubChem CID 14425686) has the molecular formula C22H25FO6 and a molecular weight of 404.43 g/mol. Its IUPAC name is 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]acetic acid
PubChem CID14425686
Molecular FormulaC22H25FO6
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC Name2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]acetic acid
SMILESCCCc1c(OCCCOc2ccc(CC(=O)O)cc2F)ccc(C(C)=O)c1O
InChIInChI=1S/C22H25FO6/c1-3-5-17-19(9-7-16(14(2)24)22(17)27)28-10-4-11-29-20-8-6-15(12-18(20)23)13-21(25)26/h6-9,12,27H,3-5,10-11,13H2,1-2H3,(H,25,26)
InChIKeyHHJXTSFOUNTCGX-UHFFFAOYSA-N
XLogP4.16
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]-4-oxobutanoic acid
CID 19884711
2-[4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]sulfanylphenyl]acetic acid
CID 18365036
2-[4-[3-(3-hydroxy-4-propanoyl-2-propylphenoxy)propoxy]phenyl]acetic acid
CID 57126920
2-[4-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid
CID 13389154
methyl 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]acetate
CID 10620999
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-3-prop-2-enylbenzoic acid
CID 13019340
3-[4-acetyl-3-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]propoxy]-2-propylphenoxy]propanoic acid
CID 21286991
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxybenzoic acid;bicyclo[2.2.0]hexa-1,3,5-triene
CID 70501692
2-[3-fluoro-4-(2-methoxyethoxy)phenyl]acetic acid
CID 154827727
N-[2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-3-fluorophenyl]ethyl]methanesulfonamide
CID 14425693
1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone
CID 70485136
1-[4-[3-(4-acetyl-3-amino-5-propylphenoxy)propoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 70448026

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]acetic acid?
The IUPAC name of 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]acetic acid (CID 14425686) is 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]acetic acid?
The canonical SMILES for 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]acetic acid is CCCc1c(OCCCOc2ccc(CC(=O)O)cc2F)ccc(C(C)=O)c1O.
What is the InChIKey of 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]acetic acid?
The InChIKey is HHJXTSFOUNTCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FO6/c1-3-5-17-19(9-7-16(14(2)24)22(17)27)28-10-4-11-29-20-8-6-15(12-18(20)23)13-21(25)26/h6-9,12,27H,3-5,10-11,13H2,1-2H3,(H,25,26).
What are the key properties of 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]acetic acid?
2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]acetic acid has a molecular weight of 404.43 g/mol, XLogP of 4.16, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]acetic acid is sourced from PubChem (CID 14425686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).