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

C24H27FO7 — CID 19884711

IUPAC4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]-4-oxobutanoic acid
SMILESCCCc1c(OCCCOc2ccc(C(=O)CCC(=O)O)cc2F)ccc(C(C)=O)c1O
InChIInChI=1S/C24H27FO7/c1-3-5-18-21(10-7-17(15(2)26)24(18)30)31-12-4-13-32-22-9-6-16(14-19(22)25)20(27)8-11-23(28)29/h6-7,9-10,14,30H,3-5,8,11-13H2,1-2H3,(H,28,29)
InChIKeyYYHGNOXRCMENKZ-UHFFFAOYSA-N
MW446.47 g/mol
LogP4.58
Rot. Bonds13

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

4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]-4-oxobutanoic acid (PubChem CID 19884711) has the molecular formula C24H27FO7 and a molecular weight of 446.47 g/mol. Its IUPAC name is 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]-4-oxobutanoic acid
PubChem CID19884711
Molecular FormulaC24H27FO7
Molecular Weight446.47 g/mol
Exact Mass446.17
IUPAC Name4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]-4-oxobutanoic acid
SMILESCCCc1c(OCCCOc2ccc(C(=O)CCC(=O)O)cc2F)ccc(C(C)=O)c1O
InChIInChI=1S/C24H27FO7/c1-3-5-18-21(10-7-17(15(2)26)24(18)30)31-12-4-13-32-22-9-6-16(14-19(22)25)20(27)8-11-23(28)29/h6-7,9-10,14,30H,3-5,8,11-13H2,1-2H3,(H,28,29)
InChIKeyYYHGNOXRCMENKZ-UHFFFAOYSA-N
XLogP4.58
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]acetic acid
CID 14425686
4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfonyl-3-fluorophenyl]-4-oxobutanoic acid
CID 19884763
3-[4-acetyl-3-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]propoxy]-2-propylphenoxy]propanoic acid
CID 21286991
2-[4-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid
CID 13389154
6-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-6-oxohexanoic acid
CID 54293706
4-[4-[(1R,2R,3R)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxycyclohexyl]sulfinyl-3-fluorophenyl]-4-oxobutanoic acid
CID 18611340
4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]-3,3-dimethyl-4-oxobutanoic acid
CID 19884729
4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanyl-2-fluorophenyl]-4-oxobutanoic acid
CID 19884789
sodium 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-4-oxobutanoate
CID 23666068
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-3-prop-2-enylbenzoic acid
CID 13019340
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxybenzoic acid;bicyclo[2.2.0]hexa-1,3,5-triene
CID 70501692
1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone
CID 70485136

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]-4-oxobutanoic acid (CID 19884711) is 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]-4-oxobutanoic acid is CCCc1c(OCCCOc2ccc(C(=O)CCC(=O)O)cc2F)ccc(C(C)=O)c1O.
What is the InChIKey of 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]-4-oxobutanoic acid?
The InChIKey is YYHGNOXRCMENKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FO7/c1-3-5-18-21(10-7-17(15(2)26)24(18)30)31-12-4-13-32-22-9-6-16(14-19(22)25)20(27)8-11-23(28)29/h6-7,9-10,14,30H,3-5,8,11-13H2,1-2H3,(H,28,29).
What are the key properties of 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]-4-oxobutanoic acid?
4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]-4-oxobutanoic acid has a molecular weight of 446.47 g/mol, XLogP of 4.58, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]-4-oxobutanoic acid is sourced from PubChem (CID 19884711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).