4-hydroxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetate

C24H25FO5S — CID 73334228

IUPAC4-hydroxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetate
SMILESCC1=C(CC(=O)OCCCCO)c2cc(F)ccc2/C1=C\c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C24H25FO5S/c1-16-21(13-17-5-8-19(9-6-17)31(2,28)29)20-10-7-18(25)14-23(20)22(16)15-24(27)30-12-4-3-11-26/h5-10,13-14,26H,3-4,11-12,15H2,1-2H3/b21-13-
InChIKeyJFOKEFBORZZNRV-BKUYFWCQSA-N
MW444.52 g/mol
LogP4.26
Rot. Bonds8

About 4-hydroxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetate

4-hydroxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetate (PubChem CID 73334228) has the molecular formula C24H25FO5S and a molecular weight of 444.52 g/mol. Its IUPAC name is 4-hydroxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetate.

Molecular Properties

Compound Name4-hydroxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetate
PubChem CID73334228
Molecular FormulaC24H25FO5S
Molecular Weight444.52 g/mol
Exact Mass444.14
IUPAC Name4-hydroxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetate
SMILESCC1=C(CC(=O)OCCCCO)c2cc(F)ccc2/C1=C\c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C24H25FO5S/c1-16-21(13-17-5-8-19(9-6-17)31(2,28)29)20-10-7-18(25)14-23(20)22(16)15-24(27)30-12-4-3-11-26/h5-10,13-14,26H,3-4,11-12,15H2,1-2H3/b21-13-
InChIKeyJFOKEFBORZZNRV-BKUYFWCQSA-N
XLogP4.26
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetate?
The IUPAC name of 4-hydroxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetate (CID 73334228) is 4-hydroxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetate.
What is the SMILES notation for 4-hydroxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetate?
The canonical SMILES for 4-hydroxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetate is CC1=C(CC(=O)OCCCCO)c2cc(F)ccc2/C1=C\c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 4-hydroxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetate?
The InChIKey is JFOKEFBORZZNRV-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H25FO5S/c1-16-21(13-17-5-8-19(9-6-17)31(2,28)29)20-10-7-18(25)14-23(20)22(16)15-24(27)30-12-4-3-11-26/h5-10,13-14,26H,3-4,11-12,15H2,1-2H3/b21-13-.
What are the key properties of 4-hydroxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetate?
4-hydroxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetate has a molecular weight of 444.52 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetate is sourced from PubChem (CID 73334228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).