2-[3-[2-[(E)-3-hydroxy-4-naphthalen-2-ylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid

C24H28O4S2 — CID 21091260

IUPAC2-[3-[2-[(E)-3-hydroxy-4-naphthalen-2-ylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
SMILESO=C(O)CSCCCSC1C(=O)CCC1/C=C/C(O)Cc1ccc2ccccc2c1
InChIInChI=1S/C24H28O4S2/c25-21(15-17-6-7-18-4-1-2-5-20(18)14-17)10-8-19-9-11-22(26)24(19)30-13-3-12-29-16-23(27)28/h1-2,4-8,10,14,19,21,24-25H,3,9,11-13,15-16H2,(H,27,28)/b10-8+
InChIKeyVQUZHZXOQNRGHQ-CSKARUKUSA-N
MW444.62 g/mol
LogP4.59
Rot. Bonds11

About 2-[3-[2-[(E)-3-hydroxy-4-naphthalen-2-ylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid

2-[3-[2-[(E)-3-hydroxy-4-naphthalen-2-ylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid (PubChem CID 21091260) has the molecular formula C24H28O4S2 and a molecular weight of 444.62 g/mol. Its IUPAC name is 2-[3-[2-[(E)-3-hydroxy-4-naphthalen-2-ylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[(E)-3-hydroxy-4-naphthalen-2-ylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
PubChem CID21091260
Molecular FormulaC24H28O4S2
Molecular Weight444.62 g/mol
Exact Mass444.14
IUPAC Name2-[3-[2-[(E)-3-hydroxy-4-naphthalen-2-ylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
SMILESO=C(O)CSCCCSC1C(=O)CCC1/C=C/C(O)Cc1ccc2ccccc2c1
InChIInChI=1S/C24H28O4S2/c25-21(15-17-6-7-18-4-1-2-5-20(18)14-17)10-8-19-9-11-22(26)24(19)30-13-3-12-29-16-23(27)28/h1-2,4-8,10,14,19,21,24-25H,3,9,11-13,15-16H2,(H,27,28)/b10-8+
InChIKeyVQUZHZXOQNRGHQ-CSKARUKUSA-N
XLogP4.59
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-[2-[(E)-3-hydroxy-4-naphthalen-2-ylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(E)-3-hydroxy-4-naphthalen-2-ylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid?
The IUPAC name of 2-[3-[2-[(E)-3-hydroxy-4-naphthalen-2-ylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid (CID 21091260) is 2-[3-[2-[(E)-3-hydroxy-4-naphthalen-2-ylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[(E)-3-hydroxy-4-naphthalen-2-ylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid?
The canonical SMILES for 2-[3-[2-[(E)-3-hydroxy-4-naphthalen-2-ylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid is O=C(O)CSCCCSC1C(=O)CCC1/C=C/C(O)Cc1ccc2ccccc2c1.
What is the InChIKey of 2-[3-[2-[(E)-3-hydroxy-4-naphthalen-2-ylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid?
The InChIKey is VQUZHZXOQNRGHQ-CSKARUKUSA-N. The full InChI is InChI=1S/C24H28O4S2/c25-21(15-17-6-7-18-4-1-2-5-20(18)14-17)10-8-19-9-11-22(26)24(19)30-13-3-12-29-16-23(27)28/h1-2,4-8,10,14,19,21,24-25H,3,9,11-13,15-16H2,(H,27,28)/b10-8+.
What are the key properties of 2-[3-[2-[(E)-3-hydroxy-4-naphthalen-2-ylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid?
2-[3-[2-[(E)-3-hydroxy-4-naphthalen-2-ylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid has a molecular weight of 444.62 g/mol, XLogP of 4.59, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(E)-3-hydroxy-4-naphthalen-2-ylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid is sourced from PubChem (CID 21091260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).