ethyl 2-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-2-naphthalen-2-ylsulfanyl-3-nitropropanoate

C25H25NO6S — CID 134999687

IUPACethyl 2-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-2-naphthalen-2-ylsulfanyl-3-nitropropanoate
SMILESCCOC(=O)C(C[N+](=O)[O-])(Sc1ccc2ccccc2c1)c1ccc(C2(C)OCCO2)cc1
InChIInChI=1S/C25H25NO6S/c1-3-30-23(27)25(17-26(28)29,33-22-13-8-18-6-4-5-7-19(18)16-22)21-11-9-20(10-12-21)24(2)31-14-15-32-24/h4-13,16H,3,14-15,17H2,1-2H3
InChIKeyRMDHXHWKTJELDF-UHFFFAOYSA-N
MW467.54 g/mol
LogP4.89
Rot. Bonds8

About ethyl 2-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-2-naphthalen-2-ylsulfanyl-3-nitropropanoate

ethyl 2-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-2-naphthalen-2-ylsulfanyl-3-nitropropanoate (PubChem CID 134999687) has the molecular formula C25H25NO6S and a molecular weight of 467.54 g/mol. Its IUPAC name is ethyl 2-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-2-naphthalen-2-ylsulfanyl-3-nitropropanoate.

Molecular Properties

Compound Nameethyl 2-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-2-naphthalen-2-ylsulfanyl-3-nitropropanoate
PubChem CID134999687
Molecular FormulaC25H25NO6S
Molecular Weight467.54 g/mol
Exact Mass467.14
IUPAC Nameethyl 2-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-2-naphthalen-2-ylsulfanyl-3-nitropropanoate
SMILESCCOC(=O)C(C[N+](=O)[O-])(Sc1ccc2ccccc2c1)c1ccc(C2(C)OCCO2)cc1
InChIInChI=1S/C25H25NO6S/c1-3-30-23(27)25(17-26(28)29,33-22-13-8-18-6-4-5-7-19(18)16-22)21-11-9-20(10-12-21)24(2)31-14-15-32-24/h4-13,16H,3,14-15,17H2,1-2H3
InChIKeyRMDHXHWKTJELDF-UHFFFAOYSA-N
XLogP4.89
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-2-naphthalen-2-ylsulfanyl-3-nitropropanoate?
The IUPAC name of ethyl 2-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-2-naphthalen-2-ylsulfanyl-3-nitropropanoate (CID 134999687) is ethyl 2-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-2-naphthalen-2-ylsulfanyl-3-nitropropanoate.
What is the SMILES notation for ethyl 2-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-2-naphthalen-2-ylsulfanyl-3-nitropropanoate?
The canonical SMILES for ethyl 2-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-2-naphthalen-2-ylsulfanyl-3-nitropropanoate is CCOC(=O)C(C[N+](=O)[O-])(Sc1ccc2ccccc2c1)c1ccc(C2(C)OCCO2)cc1.
What is the InChIKey of ethyl 2-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-2-naphthalen-2-ylsulfanyl-3-nitropropanoate?
The InChIKey is RMDHXHWKTJELDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO6S/c1-3-30-23(27)25(17-26(28)29,33-22-13-8-18-6-4-5-7-19(18)16-22)21-11-9-20(10-12-21)24(2)31-14-15-32-24/h4-13,16H,3,14-15,17H2,1-2H3.
What are the key properties of ethyl 2-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-2-naphthalen-2-ylsulfanyl-3-nitropropanoate?
ethyl 2-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-2-naphthalen-2-ylsulfanyl-3-nitropropanoate has a molecular weight of 467.54 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-2-naphthalen-2-ylsulfanyl-3-nitropropanoate is sourced from PubChem (CID 134999687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).