2-[3-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butoxy]phenyl]sulfanylbenzoic acid

C28H30O6S — CID 11167836

IUPAC2-[3-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butoxy]phenyl]sulfanylbenzoic acid
SMILESCCCc1c(OCCCCOc2cccc(Sc3ccccc3C(=O)O)c2)ccc(C(C)=O)c1O
InChIInChI=1S/C28H30O6S/c1-3-9-23-25(15-14-22(19(2)29)27(23)30)34-17-7-6-16-33-20-10-8-11-21(18-20)35-26-13-5-4-12-24(26)28(31)32/h4-5,8,10-15,18,30H,3,6-7,9,16-17H2,1-2H3,(H,31,32)
InChIKeyCULPUIMXWHATOA-UHFFFAOYSA-N
MW494.61 g/mol
LogP6.63
Rot. Bonds13

About 2-[3-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butoxy]phenyl]sulfanylbenzoic acid

2-[3-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butoxy]phenyl]sulfanylbenzoic acid (PubChem CID 11167836) has the molecular formula C28H30O6S and a molecular weight of 494.61 g/mol. Its IUPAC name is 2-[3-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butoxy]phenyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[3-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butoxy]phenyl]sulfanylbenzoic acid
PubChem CID11167836
Molecular FormulaC28H30O6S
Molecular Weight494.61 g/mol
Exact Mass494.18
IUPAC Name2-[3-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butoxy]phenyl]sulfanylbenzoic acid
SMILESCCCc1c(OCCCCOc2cccc(Sc3ccccc3C(=O)O)c2)ccc(C(C)=O)c1O
InChIInChI=1S/C28H30O6S/c1-3-9-23-25(15-14-22(19(2)29)27(23)30)34-17-7-6-16-33-20-10-8-11-21(18-20)35-26-13-5-4-12-24(26)28(31)32/h4-5,8,10-15,18,30H,3,6-7,9,16-17H2,1-2H3,(H,31,32)
InChIKeyCULPUIMXWHATOA-UHFFFAOYSA-N
XLogP6.63
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 ≤ 56.63
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

4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxybenzoic acid;bicyclo[2.2.0]hexa-1,3,5-triene
CID 70501692
(E)-3-[3-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 13019317
2-[4-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid
CID 13389154
2-[4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]sulfanylphenyl]acetic acid
CID 18365036
3-[[5-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-pyridinyl]sulfanyl]benzoic acid
CID 59599512
3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)phenoxy]benzoic acid
CID 70597728
5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-chloro-1-benzothiophene-2-carboxylic acid
CID 94036743
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-3-prop-2-enylbenzoic acid
CID 13019340
1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone
CID 70485136
1-(2-hydroxy-4-pentoxy-3-propylphenyl)ethanone thiocyanate
CID 21294042
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butoxy]phenyl]sulfanylbenzoic acid?
The IUPAC name of 2-[3-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butoxy]phenyl]sulfanylbenzoic acid (CID 11167836) is 2-[3-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butoxy]phenyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[3-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butoxy]phenyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[3-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butoxy]phenyl]sulfanylbenzoic acid is CCCc1c(OCCCCOc2cccc(Sc3ccccc3C(=O)O)c2)ccc(C(C)=O)c1O.
What is the InChIKey of 2-[3-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butoxy]phenyl]sulfanylbenzoic acid?
The InChIKey is CULPUIMXWHATOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O6S/c1-3-9-23-25(15-14-22(19(2)29)27(23)30)34-17-7-6-16-33-20-10-8-11-21(18-20)35-26-13-5-4-12-24(26)28(31)32/h4-5,8,10-15,18,30H,3,6-7,9,16-17H2,1-2H3,(H,31,32).
What are the key properties of 2-[3-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butoxy]phenyl]sulfanylbenzoic acid?
2-[3-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butoxy]phenyl]sulfanylbenzoic acid has a molecular weight of 494.61 g/mol, XLogP of 6.63, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butoxy]phenyl]sulfanylbenzoic acid is sourced from PubChem (CID 11167836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).