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

C22H20FNO5S — CID 73333691

IUPAC2-nitrooxyethyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate
SMILESCSc1ccc(/C=C2/C(C)=C(CC(=O)OCCO[N+](=O)[O-])c3cc(F)ccc32)cc1
InChIInChI=1S/C22H20FNO5S/c1-14-19(11-15-3-6-17(30-2)7-4-15)18-8-5-16(23)12-21(18)20(14)13-22(25)28-9-10-29-24(26)27/h3-8,11-12H,9-10,13H2,1-2H3/b19-11-
InChIKeyWAYVCGMDDBXDBF-ODLFYWEKSA-N
MW429.47 g/mol
LogP5.02
Rot. Bonds8

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

2-nitrooxyethyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate (PubChem CID 73333691) has the molecular formula C22H20FNO5S and a molecular weight of 429.47 g/mol. Its IUPAC name is 2-nitrooxyethyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate.

Molecular Properties

Compound Name2-nitrooxyethyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate
PubChem CID73333691
Molecular FormulaC22H20FNO5S
Molecular Weight429.47 g/mol
Exact Mass429.10
IUPAC Name2-nitrooxyethyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate
SMILESCSc1ccc(/C=C2/C(C)=C(CC(=O)OCCO[N+](=O)[O-])c3cc(F)ccc32)cc1
InChIInChI=1S/C22H20FNO5S/c1-14-19(11-15-3-6-17(30-2)7-4-15)18-8-5-16(23)12-21(18)20(14)13-22(25)28-9-10-29-24(26)27/h3-8,11-12H,9-10,13H2,1-2H3/b19-11-
InChIKeyWAYVCGMDDBXDBF-ODLFYWEKSA-N
XLogP5.02
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.47
LogP ≤ 55.02
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 2-nitrooxyethyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate?
The IUPAC name of 2-nitrooxyethyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate (CID 73333691) is 2-nitrooxyethyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate.
What is the SMILES notation for 2-nitrooxyethyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate?
The canonical SMILES for 2-nitrooxyethyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate is CSc1ccc(/C=C2/C(C)=C(CC(=O)OCCO[N+](=O)[O-])c3cc(F)ccc32)cc1.
What is the InChIKey of 2-nitrooxyethyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate?
The InChIKey is WAYVCGMDDBXDBF-ODLFYWEKSA-N. The full InChI is InChI=1S/C22H20FNO5S/c1-14-19(11-15-3-6-17(30-2)7-4-15)18-8-5-16(23)12-21(18)20(14)13-22(25)28-9-10-29-24(26)27/h3-8,11-12H,9-10,13H2,1-2H3/b19-11-.
What are the key properties of 2-nitrooxyethyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate?
2-nitrooxyethyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate has a molecular weight of 429.47 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrooxyethyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate is sourced from PubChem (CID 73333691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).