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

C24H28O8 — CID 13389154

IUPAC2-[4-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid
SMILESCCCc1c(OCCCOc2cc(OCC(=O)O)ccc2C(C)=O)ccc(C(C)=O)c1O
InChIInChI=1S/C24H28O8/c1-4-6-20-21(10-9-19(16(3)26)24(20)29)30-11-5-12-31-22-13-17(32-14-23(27)28)7-8-18(22)15(2)25/h7-10,13,29H,4-6,11-12,14H2,1-3H3,(H,27,28)
InChIKeyBCTMALFPRJJIJO-UHFFFAOYSA-N
MW444.48 g/mol
LogP4.06
Rot. Bonds13

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

2-[4-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid (PubChem CID 13389154) has the molecular formula C24H28O8 and a molecular weight of 444.48 g/mol. Its IUPAC name is 2-[4-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid
PubChem CID13389154
Molecular FormulaC24H28O8
Molecular Weight444.48 g/mol
Exact Mass444.18
IUPAC Name2-[4-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid
SMILESCCCc1c(OCCCOc2cc(OCC(=O)O)ccc2C(C)=O)ccc(C(C)=O)c1O
InChIInChI=1S/C24H28O8/c1-4-6-20-21(10-9-19(16(3)26)24(20)29)30-11-5-12-31-22-13-17(32-14-23(27)28)7-8-18(22)15(2)25/h7-10,13,29H,4-6,11-12,14H2,1-3H3,(H,27,28)
InChIKeyBCTMALFPRJJIJO-UHFFFAOYSA-N
XLogP4.06
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxybenzoic acid;bicyclo[2.2.0]hexa-1,3,5-triene
CID 70501692
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)propoxy]phenyl]-3,3-dimethyl-4-oxobutanoic acid
CID 19884729
2-[4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]sulfanylphenyl]acetic acid
CID 18365036
1-[2-hydroxy-4-[3-(3-methyl-4-nitrophenoxy)propoxy]-3-propylphenyl]ethanone
CID 19852001
5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-chloro-1-benzothiophene-2-carboxylic acid
CID 94036743
3-[4-acetyl-3-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]propoxy]-2-propylphenoxy]propanoic acid
CID 21286991
methyl 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]acetate
CID 10620999
4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]-4-oxobutanoic acid
CID 19884711
4-[8-acetyl-7-[2-[2-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]ethoxy]ethoxy]naphthalen-2-yl]oxybutanoic acid
CID 23318397
2-[6-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3,4-dihydro-2H-chromen-2-yl]acetic acid
CID 14329727
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-3-prop-2-enylbenzoic acid
CID 13019340

Frequently Asked Questions

What is the IUPAC name of 2-[4-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid?
The IUPAC name of 2-[4-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid (CID 13389154) is 2-[4-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[4-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid is CCCc1c(OCCCOc2cc(OCC(=O)O)ccc2C(C)=O)ccc(C(C)=O)c1O.
What is the InChIKey of 2-[4-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid?
The InChIKey is BCTMALFPRJJIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O8/c1-4-6-20-21(10-9-19(16(3)26)24(20)29)30-11-5-12-31-22-13-17(32-14-23(27)28)7-8-18(22)15(2)25/h7-10,13,29H,4-6,11-12,14H2,1-3H3,(H,27,28).
What are the key properties of 2-[4-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid?
2-[4-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid has a molecular weight of 444.48 g/mol, XLogP of 4.06, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid is sourced from PubChem (CID 13389154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).