[4-[3-(4-hydroxybenzoyl)-1-benzothiophen-2-yl]phenyl] propanoate

C24H18O4S — CID 22753270

IUPAC[4-[3-(4-hydroxybenzoyl)-1-benzothiophen-2-yl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(-c2sc3ccccc3c2C(=O)c2ccc(O)cc2)cc1
InChIInChI=1S/C24H18O4S/c1-2-21(26)28-18-13-9-16(10-14-18)24-22(19-5-3-4-6-20(19)29-24)23(27)15-7-11-17(25)12-8-15/h3-14,25H,2H2,1H3
InChIKeyJFEWWIPWLOBVKY-UHFFFAOYSA-N
MW402.47 g/mol
LogP5.82
Rot. Bonds5

About [4-[3-(4-hydroxybenzoyl)-1-benzothiophen-2-yl]phenyl] propanoate

[4-[3-(4-hydroxybenzoyl)-1-benzothiophen-2-yl]phenyl] propanoate (PubChem CID 22753270) has the molecular formula C24H18O4S and a molecular weight of 402.47 g/mol. Its IUPAC name is [4-[3-(4-hydroxybenzoyl)-1-benzothiophen-2-yl]phenyl] propanoate.

Molecular Properties

Compound Name[4-[3-(4-hydroxybenzoyl)-1-benzothiophen-2-yl]phenyl] propanoate
PubChem CID22753270
Molecular FormulaC24H18O4S
Molecular Weight402.47 g/mol
Exact Mass402.09
IUPAC Name[4-[3-(4-hydroxybenzoyl)-1-benzothiophen-2-yl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(-c2sc3ccccc3c2C(=O)c2ccc(O)cc2)cc1
InChIInChI=1S/C24H18O4S/c1-2-21(26)28-18-13-9-16(10-14-18)24-22(19-5-3-4-6-20(19)29-24)23(27)15-7-11-17(25)12-8-15/h3-14,25H,2H2,1H3
InChIKeyJFEWWIPWLOBVKY-UHFFFAOYSA-N
XLogP5.82
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.47
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Rintodestrant
CID 129205616
(E)-3-(4-((6-hydroxy-2-(2-isopropylphenyl)benzo[b]thiophen-3-yl)oxy)phenyl)acrylic acid
CID 77105904
(E)-3-(4-((2-(2-(tert-butyl)phenyl)-6-hydroxybenzo[b] thiophen-3-yl)oxy) phenyl)-acrylic acid
CID 78322381
(E)-3-(4-((2-(2-ethylphenyl)-6-hydroxybenzo[b] thiophen-3-yl)oxy) phenyl)-acrylic acid
CID 78323328
(E)-3-(4-((2-(2-(1,1-difluoroethyl)phenyl)-6-hydroxybenzo[b] thiophen-3-yl)oxy)phenyl)acrylic acid
CID 90372168
(E)-3-(4-((2-(2-(1-fluoroethyl)phenyl)-6-hydroxybenzo[b] thiophen-3-yl)oxy)phenyl)acrylic acid
CID 90372437
(E)-3-[4-[[2-(5-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 129205485
(E)-3-[4-[[2-(4-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 129205486
(E)-3-[4-[[6-hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 129205487
(E)-3-[4-[[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 129205492
(E)-3-[4-[[2-(2-ethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 129205500
(E)-3-[4-[[6-hydroxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 129205518

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-hydroxybenzoyl)-1-benzothiophen-2-yl]phenyl] propanoate?
The IUPAC name of [4-[3-(4-hydroxybenzoyl)-1-benzothiophen-2-yl]phenyl] propanoate (CID 22753270) is [4-[3-(4-hydroxybenzoyl)-1-benzothiophen-2-yl]phenyl] propanoate.
What is the SMILES notation for [4-[3-(4-hydroxybenzoyl)-1-benzothiophen-2-yl]phenyl] propanoate?
The canonical SMILES for [4-[3-(4-hydroxybenzoyl)-1-benzothiophen-2-yl]phenyl] propanoate is CCC(=O)Oc1ccc(-c2sc3ccccc3c2C(=O)c2ccc(O)cc2)cc1.
What is the InChIKey of [4-[3-(4-hydroxybenzoyl)-1-benzothiophen-2-yl]phenyl] propanoate?
The InChIKey is JFEWWIPWLOBVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O4S/c1-2-21(26)28-18-13-9-16(10-14-18)24-22(19-5-3-4-6-20(19)29-24)23(27)15-7-11-17(25)12-8-15/h3-14,25H,2H2,1H3.
What are the key properties of [4-[3-(4-hydroxybenzoyl)-1-benzothiophen-2-yl]phenyl] propanoate?
[4-[3-(4-hydroxybenzoyl)-1-benzothiophen-2-yl]phenyl] propanoate has a molecular weight of 402.47 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-hydroxybenzoyl)-1-benzothiophen-2-yl]phenyl] propanoate is sourced from PubChem (CID 22753270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).