1,3-dinitrooxypropan-2-yl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate

C23H21FN2O9S — CID 73333295

IUPAC1,3-dinitrooxypropan-2-yl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
SMILESCC1=C(CC(=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-])c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1
InChIInChI=1S/C23H21FN2O9S/c1-14-20(9-15-3-6-18(7-4-15)36(2)32)19-8-5-16(24)10-22(19)21(14)11-23(27)35-17(12-33-25(28)29)13-34-26(30)31/h3-10,17H,11-13H2,1-2H3/b20-9-
InChIKeyYARCUVOJVPCMRP-UKWGHVSLSA-N
MW520.49 g/mol
LogP3.61
Rot. Bonds11

About 1,3-dinitrooxypropan-2-yl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate

1,3-dinitrooxypropan-2-yl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate (PubChem CID 73333295) has the molecular formula C23H21FN2O9S and a molecular weight of 520.49 g/mol. Its IUPAC name is 1,3-dinitrooxypropan-2-yl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate.

Molecular Properties

Compound Name1,3-dinitrooxypropan-2-yl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
PubChem CID73333295
Molecular FormulaC23H21FN2O9S
Molecular Weight520.49 g/mol
Exact Mass520.10
IUPAC Name1,3-dinitrooxypropan-2-yl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
SMILESCC1=C(CC(=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-])c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1
InChIInChI=1S/C23H21FN2O9S/c1-14-20(9-15-3-6-18(7-4-15)36(2)32)19-8-5-16(24)10-22(19)21(14)11-23(27)35-17(12-33-25(28)29)13-34-26(30)31/h3-10,17H,11-13H2,1-2H3/b20-9-
InChIKeyYARCUVOJVPCMRP-UKWGHVSLSA-N
XLogP3.61
TPSA148.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.49
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 1,3-dinitrooxypropan-2-yl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?
The IUPAC name of 1,3-dinitrooxypropan-2-yl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate (CID 73333295) is 1,3-dinitrooxypropan-2-yl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate.
What is the SMILES notation for 1,3-dinitrooxypropan-2-yl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?
The canonical SMILES for 1,3-dinitrooxypropan-2-yl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate is CC1=C(CC(=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-])c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1.
What is the InChIKey of 1,3-dinitrooxypropan-2-yl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?
The InChIKey is YARCUVOJVPCMRP-UKWGHVSLSA-N. The full InChI is InChI=1S/C23H21FN2O9S/c1-14-20(9-15-3-6-18(7-4-15)36(2)32)19-8-5-16(24)10-22(19)21(14)11-23(27)35-17(12-33-25(28)29)13-34-26(30)31/h3-10,17H,11-13H2,1-2H3/b20-9-.
What are the key properties of 1,3-dinitrooxypropan-2-yl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?
1,3-dinitrooxypropan-2-yl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate has a molecular weight of 520.49 g/mol, XLogP of 3.61, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dinitrooxypropan-2-yl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate is sourced from PubChem (CID 73333295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).