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

C24H24FNO5S — CID 73333690

IUPAC4-nitrooxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate
SMILESCSc1ccc(/C=C2/C(C)=C(CC(=O)OCCCCO[N+](=O)[O-])c3cc(F)ccc32)cc1
InChIInChI=1S/C24H24FNO5S/c1-16-21(13-17-5-8-19(32-2)9-6-17)20-10-7-18(25)14-23(20)22(16)15-24(27)30-11-3-4-12-31-26(28)29/h5-10,13-14H,3-4,11-12,15H2,1-2H3/b21-13-
InChIKeyZSSVXRACTHKUHL-BKUYFWCQSA-N
MW457.52 g/mol
LogP5.80
Rot. Bonds10

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

4-nitrooxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate (PubChem CID 73333690) has the molecular formula C24H24FNO5S and a molecular weight of 457.52 g/mol. Its IUPAC name is 4-nitrooxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate.

Molecular Properties

Compound Name4-nitrooxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate
PubChem CID73333690
Molecular FormulaC24H24FNO5S
Molecular Weight457.52 g/mol
Exact Mass457.14
IUPAC Name4-nitrooxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate
SMILESCSc1ccc(/C=C2/C(C)=C(CC(=O)OCCCCO[N+](=O)[O-])c3cc(F)ccc32)cc1
InChIInChI=1S/C24H24FNO5S/c1-16-21(13-17-5-8-19(32-2)9-6-17)20-10-7-18(25)14-23(20)22(16)15-24(27)30-11-3-4-12-31-26(28)29/h5-10,13-14H,3-4,11-12,15H2,1-2H3/b21-13-
InChIKeyZSSVXRACTHKUHL-BKUYFWCQSA-N
XLogP5.80
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.52
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-nitrooxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate?
The IUPAC name of 4-nitrooxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate (CID 73333690) is 4-nitrooxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate.
What is the SMILES notation for 4-nitrooxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate?
The canonical SMILES for 4-nitrooxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate is CSc1ccc(/C=C2/C(C)=C(CC(=O)OCCCCO[N+](=O)[O-])c3cc(F)ccc32)cc1.
What is the InChIKey of 4-nitrooxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate?
The InChIKey is ZSSVXRACTHKUHL-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H24FNO5S/c1-16-21(13-17-5-8-19(32-2)9-6-17)20-10-7-18(25)14-23(20)22(16)15-24(27)30-11-3-4-12-31-26(28)29/h5-10,13-14H,3-4,11-12,15H2,1-2H3/b21-13-.
What are the key properties of 4-nitrooxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate?
4-nitrooxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate has a molecular weight of 457.52 g/mol, XLogP of 5.80, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrooxybutyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate is sourced from PubChem (CID 73333690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).