ethyl 4-[2-(1,3-dioxan-2-yl)-4-methoxyphenyl]-4-nitrobutanoate

C17H23NO7 — CID 175337402

IUPACethyl 4-[2-(1,3-dioxan-2-yl)-4-methoxyphenyl]-4-nitrobutanoate
SMILESCCOC(=O)CCC(c1ccc(OC)cc1C1OCCCO1)[N+](=O)[O-]
InChIInChI=1S/C17H23NO7/c1-3-23-16(19)8-7-15(18(20)21)13-6-5-12(22-2)11-14(13)17-24-9-4-10-25-17/h5-6,11,15,17H,3-4,7-10H2,1-2H3
InChIKeyOONNJUTVOYXHKQ-UHFFFAOYSA-N
MW353.37 g/mol
LogP2.79
Rot. Bonds8

About ethyl 4-[2-(1,3-dioxan-2-yl)-4-methoxyphenyl]-4-nitrobutanoate

ethyl 4-[2-(1,3-dioxan-2-yl)-4-methoxyphenyl]-4-nitrobutanoate (PubChem CID 175337402) has the molecular formula C17H23NO7 and a molecular weight of 353.37 g/mol. Its IUPAC name is ethyl 4-[2-(1,3-dioxan-2-yl)-4-methoxyphenyl]-4-nitrobutanoate.

Molecular Properties

Compound Nameethyl 4-[2-(1,3-dioxan-2-yl)-4-methoxyphenyl]-4-nitrobutanoate
PubChem CID175337402
Molecular FormulaC17H23NO7
Molecular Weight353.37 g/mol
Exact Mass353.15
IUPAC Nameethyl 4-[2-(1,3-dioxan-2-yl)-4-methoxyphenyl]-4-nitrobutanoate
SMILESCCOC(=O)CCC(c1ccc(OC)cc1C1OCCCO1)[N+](=O)[O-]
InChIInChI=1S/C17H23NO7/c1-3-23-16(19)8-7-15(18(20)21)13-6-5-12(22-2)11-14(13)17-24-9-4-10-25-17/h5-6,11,15,17H,3-4,7-10H2,1-2H3
InChIKeyOONNJUTVOYXHKQ-UHFFFAOYSA-N
XLogP2.79
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.79
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 4-[2-(1,3-dioxan-2-yl)-4-methoxyphenyl]-4-nitrobutanoate?
The IUPAC name of ethyl 4-[2-(1,3-dioxan-2-yl)-4-methoxyphenyl]-4-nitrobutanoate (CID 175337402) is ethyl 4-[2-(1,3-dioxan-2-yl)-4-methoxyphenyl]-4-nitrobutanoate.
What is the SMILES notation for ethyl 4-[2-(1,3-dioxan-2-yl)-4-methoxyphenyl]-4-nitrobutanoate?
The canonical SMILES for ethyl 4-[2-(1,3-dioxan-2-yl)-4-methoxyphenyl]-4-nitrobutanoate is CCOC(=O)CCC(c1ccc(OC)cc1C1OCCCO1)[N+](=O)[O-].
What is the InChIKey of ethyl 4-[2-(1,3-dioxan-2-yl)-4-methoxyphenyl]-4-nitrobutanoate?
The InChIKey is OONNJUTVOYXHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO7/c1-3-23-16(19)8-7-15(18(20)21)13-6-5-12(22-2)11-14(13)17-24-9-4-10-25-17/h5-6,11,15,17H,3-4,7-10H2,1-2H3.
What are the key properties of ethyl 4-[2-(1,3-dioxan-2-yl)-4-methoxyphenyl]-4-nitrobutanoate?
ethyl 4-[2-(1,3-dioxan-2-yl)-4-methoxyphenyl]-4-nitrobutanoate has a molecular weight of 353.37 g/mol, XLogP of 2.79, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(1,3-dioxan-2-yl)-4-methoxyphenyl]-4-nitrobutanoate is sourced from PubChem (CID 175337402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).