ethyl 3-(2,3-dichloro-5-fluoro-6-prop-2-enoxyphenyl)-4-nitrobutanoate

C15H16Cl2FNO5 — CID 171486726

IUPACethyl 3-(2,3-dichloro-5-fluoro-6-prop-2-enoxyphenyl)-4-nitrobutanoate
SMILESC=CCOc1c(F)cc(Cl)c(Cl)c1C(CC(=O)OCC)C[N+](=O)[O-]
InChIInChI=1S/C15H16Cl2FNO5/c1-3-5-24-15-11(18)7-10(16)14(17)13(15)9(8-19(21)22)6-12(20)23-4-2/h3,7,9H,1,4-6,8H2,2H3
InChIKeyYTEHFKQHLXRFEF-UHFFFAOYSA-N
MW380.20 g/mol
LogP4.01
Rot. Bonds9

About ethyl 3-(2,3-dichloro-5-fluoro-6-prop-2-enoxyphenyl)-4-nitrobutanoate

ethyl 3-(2,3-dichloro-5-fluoro-6-prop-2-enoxyphenyl)-4-nitrobutanoate (PubChem CID 171486726) has the molecular formula C15H16Cl2FNO5 and a molecular weight of 380.20 g/mol. Its IUPAC name is ethyl 3-(2,3-dichloro-5-fluoro-6-prop-2-enoxyphenyl)-4-nitrobutanoate.

Molecular Properties

Compound Nameethyl 3-(2,3-dichloro-5-fluoro-6-prop-2-enoxyphenyl)-4-nitrobutanoate
PubChem CID171486726
Molecular FormulaC15H16Cl2FNO5
Molecular Weight380.20 g/mol
Exact Mass379.04
IUPAC Nameethyl 3-(2,3-dichloro-5-fluoro-6-prop-2-enoxyphenyl)-4-nitrobutanoate
SMILESC=CCOc1c(F)cc(Cl)c(Cl)c1C(CC(=O)OCC)C[N+](=O)[O-]
InChIInChI=1S/C15H16Cl2FNO5/c1-3-5-24-15-11(18)7-10(16)14(17)13(15)9(8-19(21)22)6-12(20)23-4-2/h3,7,9H,1,4-6,8H2,2H3
InChIKeyYTEHFKQHLXRFEF-UHFFFAOYSA-N
XLogP4.01
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.20
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-(2,3-dichloro-5-fluoro-6-prop-2-enoxyphenyl)-4-nitrobutanoate?
The IUPAC name of ethyl 3-(2,3-dichloro-5-fluoro-6-prop-2-enoxyphenyl)-4-nitrobutanoate (CID 171486726) is ethyl 3-(2,3-dichloro-5-fluoro-6-prop-2-enoxyphenyl)-4-nitrobutanoate.
What is the SMILES notation for ethyl 3-(2,3-dichloro-5-fluoro-6-prop-2-enoxyphenyl)-4-nitrobutanoate?
The canonical SMILES for ethyl 3-(2,3-dichloro-5-fluoro-6-prop-2-enoxyphenyl)-4-nitrobutanoate is C=CCOc1c(F)cc(Cl)c(Cl)c1C(CC(=O)OCC)C[N+](=O)[O-].
What is the InChIKey of ethyl 3-(2,3-dichloro-5-fluoro-6-prop-2-enoxyphenyl)-4-nitrobutanoate?
The InChIKey is YTEHFKQHLXRFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2FNO5/c1-3-5-24-15-11(18)7-10(16)14(17)13(15)9(8-19(21)22)6-12(20)23-4-2/h3,7,9H,1,4-6,8H2,2H3.
What are the key properties of ethyl 3-(2,3-dichloro-5-fluoro-6-prop-2-enoxyphenyl)-4-nitrobutanoate?
ethyl 3-(2,3-dichloro-5-fluoro-6-prop-2-enoxyphenyl)-4-nitrobutanoate has a molecular weight of 380.20 g/mol, XLogP of 4.01, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,3-dichloro-5-fluoro-6-prop-2-enoxyphenyl)-4-nitrobutanoate is sourced from PubChem (CID 171486726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).