ethyl 3-[5-chloro-2-ethoxy-6-fluoro-3-(2-methyl-1,3-dioxol-2-yl)phenyl]-4-nitrobutanoate

C18H21ClFNO7 — CID 141484600

IUPACethyl 3-[5-chloro-2-ethoxy-6-fluoro-3-(2-methyl-1,3-dioxol-2-yl)phenyl]-4-nitrobutanoate
SMILESCCOC(=O)CC(C[N+](=O)[O-])c1c(F)c(Cl)cc(C2(C)OC=CO2)c1OCC
InChIInChI=1S/C18H21ClFNO7/c1-4-25-14(22)8-11(10-21(23)24)15-16(20)13(19)9-12(17(15)26-5-2)18(3)27-6-7-28-18/h6-7,9,11H,4-5,8,10H2,1-3H3
InChIKeyKOWCFKXNVQBAGV-UHFFFAOYSA-N
MW417.82 g/mol
LogP3.88
Rot. Bonds9

About ethyl 3-[5-chloro-2-ethoxy-6-fluoro-3-(2-methyl-1,3-dioxol-2-yl)phenyl]-4-nitrobutanoate

ethyl 3-[5-chloro-2-ethoxy-6-fluoro-3-(2-methyl-1,3-dioxol-2-yl)phenyl]-4-nitrobutanoate (PubChem CID 141484600) has the molecular formula C18H21ClFNO7 and a molecular weight of 417.82 g/mol. Its IUPAC name is ethyl 3-[5-chloro-2-ethoxy-6-fluoro-3-(2-methyl-1,3-dioxol-2-yl)phenyl]-4-nitrobutanoate.

Molecular Properties

Compound Nameethyl 3-[5-chloro-2-ethoxy-6-fluoro-3-(2-methyl-1,3-dioxol-2-yl)phenyl]-4-nitrobutanoate
PubChem CID141484600
Molecular FormulaC18H21ClFNO7
Molecular Weight417.82 g/mol
Exact Mass417.10
IUPAC Nameethyl 3-[5-chloro-2-ethoxy-6-fluoro-3-(2-methyl-1,3-dioxol-2-yl)phenyl]-4-nitrobutanoate
SMILESCCOC(=O)CC(C[N+](=O)[O-])c1c(F)c(Cl)cc(C2(C)OC=CO2)c1OCC
InChIInChI=1S/C18H21ClFNO7/c1-4-25-14(22)8-11(10-21(23)24)15-16(20)13(19)9-12(17(15)26-5-2)18(3)27-6-7-28-18/h6-7,9,11H,4-5,8,10H2,1-3H3
InChIKeyKOWCFKXNVQBAGV-UHFFFAOYSA-N
XLogP3.88
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.82
LogP ≤ 53.88
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 3-[5-chloro-2-ethoxy-6-fluoro-3-(2-methyl-1,3-dioxol-2-yl)phenyl]-4-nitrobutanoate?
The IUPAC name of ethyl 3-[5-chloro-2-ethoxy-6-fluoro-3-(2-methyl-1,3-dioxol-2-yl)phenyl]-4-nitrobutanoate (CID 141484600) is ethyl 3-[5-chloro-2-ethoxy-6-fluoro-3-(2-methyl-1,3-dioxol-2-yl)phenyl]-4-nitrobutanoate.
What is the SMILES notation for ethyl 3-[5-chloro-2-ethoxy-6-fluoro-3-(2-methyl-1,3-dioxol-2-yl)phenyl]-4-nitrobutanoate?
The canonical SMILES for ethyl 3-[5-chloro-2-ethoxy-6-fluoro-3-(2-methyl-1,3-dioxol-2-yl)phenyl]-4-nitrobutanoate is CCOC(=O)CC(C[N+](=O)[O-])c1c(F)c(Cl)cc(C2(C)OC=CO2)c1OCC.
What is the InChIKey of ethyl 3-[5-chloro-2-ethoxy-6-fluoro-3-(2-methyl-1,3-dioxol-2-yl)phenyl]-4-nitrobutanoate?
The InChIKey is KOWCFKXNVQBAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFNO7/c1-4-25-14(22)8-11(10-21(23)24)15-16(20)13(19)9-12(17(15)26-5-2)18(3)27-6-7-28-18/h6-7,9,11H,4-5,8,10H2,1-3H3.
What are the key properties of ethyl 3-[5-chloro-2-ethoxy-6-fluoro-3-(2-methyl-1,3-dioxol-2-yl)phenyl]-4-nitrobutanoate?
ethyl 3-[5-chloro-2-ethoxy-6-fluoro-3-(2-methyl-1,3-dioxol-2-yl)phenyl]-4-nitrobutanoate has a molecular weight of 417.82 g/mol, XLogP of 3.88, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-chloro-2-ethoxy-6-fluoro-3-(2-methyl-1,3-dioxol-2-yl)phenyl]-4-nitrobutanoate is sourced from PubChem (CID 141484600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).