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

C24H25FO3S — CID 73333810

IUPAC4-hydroxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate
SMILESCSc1ccc(/C=C2/C(C)=C(CC(=O)OCCCCO)c3cc(F)ccc32)cc1
InChIInChI=1S/C24H25FO3S/c1-16-21(13-17-5-8-19(29-2)9-6-17)20-10-7-18(25)14-23(20)22(16)15-24(27)28-12-4-3-11-26/h5-10,13-14,26H,3-4,11-12,15H2,1-2H3/b21-13-
InChIKeyWPOOTVGBOPDCRM-BKUYFWCQSA-N
MW412.53 g/mol
LogP5.58
Rot. Bonds8

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

4-hydroxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate (PubChem CID 73333810) has the molecular formula C24H25FO3S and a molecular weight of 412.53 g/mol. Its IUPAC name is 4-hydroxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate.

Molecular Properties

Compound Name4-hydroxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate
PubChem CID73333810
Molecular FormulaC24H25FO3S
Molecular Weight412.53 g/mol
Exact Mass412.15
IUPAC Name4-hydroxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate
SMILESCSc1ccc(/C=C2/C(C)=C(CC(=O)OCCCCO)c3cc(F)ccc32)cc1
InChIInChI=1S/C24H25FO3S/c1-16-21(13-17-5-8-19(29-2)9-6-17)20-10-7-18(25)14-23(20)22(16)15-24(27)28-12-4-3-11-26/h5-10,13-14,26H,3-4,11-12,15H2,1-2H3/b21-13-
InChIKeyWPOOTVGBOPDCRM-BKUYFWCQSA-N
XLogP5.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methylsulfanylphenyl)methylidene]inden-1-yl]acetate?
The IUPAC name of 4-hydroxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate (CID 73333810) is 4-hydroxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate.
What is the SMILES notation for 4-hydroxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate?
The canonical SMILES for 4-hydroxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate is CSc1ccc(/C=C2/C(C)=C(CC(=O)OCCCCO)c3cc(F)ccc32)cc1.
What is the InChIKey of 4-hydroxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate?
The InChIKey is WPOOTVGBOPDCRM-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H25FO3S/c1-16-21(13-17-5-8-19(29-2)9-6-17)20-10-7-18(25)14-23(20)22(16)15-24(27)28-12-4-3-11-26/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-methylsulfanylphenyl)methylidene]inden-1-yl]acetate?
4-hydroxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate has a molecular weight of 412.53 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate is sourced from PubChem (CID 73333810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).