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

C28H30O6S — CID 18365036

IUPAC2-[4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]sulfanylphenyl]acetic acid
SMILESCCCc1c(OCCCOc2ccc(Sc3ccc(CC(=O)O)cc3)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C28H30O6S/c1-3-5-25-26(15-14-24(19(2)29)28(25)32)34-17-4-16-33-21-8-12-23(13-9-21)35-22-10-6-20(7-11-22)18-27(30)31/h6-15,32H,3-5,16-18H2,1-2H3,(H,30,31)
InChIKeyIOXNLWSRNSCMBC-UHFFFAOYSA-N
MW494.61 g/mol
LogP6.17
Rot. Bonds13

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

2-[4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]sulfanylphenyl]acetic acid (PubChem CID 18365036) has the molecular formula C28H30O6S and a molecular weight of 494.61 g/mol. Its IUPAC name is 2-[4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]sulfanylphenyl]acetic acid
PubChem CID18365036
Molecular FormulaC28H30O6S
Molecular Weight494.61 g/mol
Exact Mass494.18
IUPAC Name2-[4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]sulfanylphenyl]acetic acid
SMILESCCCc1c(OCCCOc2ccc(Sc3ccc(CC(=O)O)cc3)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C28H30O6S/c1-3-5-25-26(15-14-24(19(2)29)28(25)32)34-17-4-16-33-21-8-12-23(13-9-21)35-22-10-6-20(7-11-22)18-27(30)31/h6-15,32H,3-5,16-18H2,1-2H3,(H,30,31)
InChIKeyIOXNLWSRNSCMBC-UHFFFAOYSA-N
XLogP6.17
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.61
LogP ≤ 56.17
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-(3-hydroxy-4-propanoyl-2-propylphenoxy)propoxy]phenyl]acetic acid
CID 57126920
methyl 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]acetate
CID 10620999
2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]acetic acid
CID 14425686
2-[4-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid
CID 13389154
4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]-3,3-dimethyl-4-oxobutanoic acid
CID 19884729
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxybenzoic acid;bicyclo[2.2.0]hexa-1,3,5-triene
CID 70501692
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-3-prop-2-enylbenzoic acid
CID 13019340
1-[4-[3-(4-acetyl-3-amino-5-propylphenoxy)propoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 70448026
2-hydroxy-4-[3-(4-oxalophenoxy)propoxy]-3-propylbenzoic acid
CID 19004486
3-[4-acetyl-3-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]propoxy]-2-propylphenoxy]propanoic acid
CID 21286991
3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylpropoxy]phenyl]propanoic acid
CID 70500994
2-[3-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butoxy]phenyl]sulfanylbenzoic acid
CID 11167836

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]sulfanylphenyl]acetic acid?
The IUPAC name of 2-[4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]sulfanylphenyl]acetic acid (CID 18365036) is 2-[4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]sulfanylphenyl]acetic acid is CCCc1c(OCCCOc2ccc(Sc3ccc(CC(=O)O)cc3)cc2)ccc(C(C)=O)c1O.
What is the InChIKey of 2-[4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]sulfanylphenyl]acetic acid?
The InChIKey is IOXNLWSRNSCMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O6S/c1-3-5-25-26(15-14-24(19(2)29)28(25)32)34-17-4-16-33-21-8-12-23(13-9-21)35-22-10-6-20(7-11-22)18-27(30)31/h6-15,32H,3-5,16-18H2,1-2H3,(H,30,31).
What are the key properties of 2-[4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]sulfanylphenyl]acetic acid?
2-[4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]sulfanylphenyl]acetic acid has a molecular weight of 494.61 g/mol, XLogP of 6.17, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]sulfanylphenyl]acetic acid is sourced from PubChem (CID 18365036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).