2-[[4-[2-oxo-2-(1-phenylbut-3-enoxy)ethyl]phenyl]sulfanylmethyl]benzoic acid

C26H24O4S — CID 66865260

IUPAC2-[[4-[2-oxo-2-(1-phenylbut-3-enoxy)ethyl]phenyl]sulfanylmethyl]benzoic acid
SMILESC=CCC(OC(=O)Cc1ccc(SCc2ccccc2C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C26H24O4S/c1-2-8-24(20-9-4-3-5-10-20)30-25(27)17-19-13-15-22(16-14-19)31-18-21-11-6-7-12-23(21)26(28)29/h2-7,9-16,24H,1,8,17-18H2,(H,28,29)
InChIKeyJVENQZZNMYOHID-UHFFFAOYSA-N
MW432.54 g/mol
LogP6.08
Rot. Bonds10

About 2-[[4-[2-oxo-2-(1-phenylbut-3-enoxy)ethyl]phenyl]sulfanylmethyl]benzoic acid

2-[[4-[2-oxo-2-(1-phenylbut-3-enoxy)ethyl]phenyl]sulfanylmethyl]benzoic acid (PubChem CID 66865260) has the molecular formula C26H24O4S and a molecular weight of 432.54 g/mol. Its IUPAC name is 2-[[4-[2-oxo-2-(1-phenylbut-3-enoxy)ethyl]phenyl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[2-oxo-2-(1-phenylbut-3-enoxy)ethyl]phenyl]sulfanylmethyl]benzoic acid
PubChem CID66865260
Molecular FormulaC26H24O4S
Molecular Weight432.54 g/mol
Exact Mass432.14
IUPAC Name2-[[4-[2-oxo-2-(1-phenylbut-3-enoxy)ethyl]phenyl]sulfanylmethyl]benzoic acid
SMILESC=CCC(OC(=O)Cc1ccc(SCc2ccccc2C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C26H24O4S/c1-2-8-24(20-9-4-3-5-10-20)30-25(27)17-19-13-15-22(16-14-19)31-18-21-11-6-7-12-23(21)26(28)29/h2-7,9-16,24H,1,8,17-18H2,(H,28,29)
InChIKeyJVENQZZNMYOHID-UHFFFAOYSA-N
XLogP6.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.54
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-oxo-2-(1-phenylbut-3-enoxy)ethyl]phenyl]sulfanylmethyl]benzoic acid?
The IUPAC name of 2-[[4-[2-oxo-2-(1-phenylbut-3-enoxy)ethyl]phenyl]sulfanylmethyl]benzoic acid (CID 66865260) is 2-[[4-[2-oxo-2-(1-phenylbut-3-enoxy)ethyl]phenyl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 2-[[4-[2-oxo-2-(1-phenylbut-3-enoxy)ethyl]phenyl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 2-[[4-[2-oxo-2-(1-phenylbut-3-enoxy)ethyl]phenyl]sulfanylmethyl]benzoic acid is C=CCC(OC(=O)Cc1ccc(SCc2ccccc2C(=O)O)cc1)c1ccccc1.
What is the InChIKey of 2-[[4-[2-oxo-2-(1-phenylbut-3-enoxy)ethyl]phenyl]sulfanylmethyl]benzoic acid?
The InChIKey is JVENQZZNMYOHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O4S/c1-2-8-24(20-9-4-3-5-10-20)30-25(27)17-19-13-15-22(16-14-19)31-18-21-11-6-7-12-23(21)26(28)29/h2-7,9-16,24H,1,8,17-18H2,(H,28,29).
What are the key properties of 2-[[4-[2-oxo-2-(1-phenylbut-3-enoxy)ethyl]phenyl]sulfanylmethyl]benzoic acid?
2-[[4-[2-oxo-2-(1-phenylbut-3-enoxy)ethyl]phenyl]sulfanylmethyl]benzoic acid has a molecular weight of 432.54 g/mol, XLogP of 6.08, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-oxo-2-(1-phenylbut-3-enoxy)ethyl]phenyl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 66865260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).