ethyl 2-(2,4-dichloro-5-fluoro-3-nitrobenzoyl)pent-2-enoate

C14H12Cl2FNO5 — CID 57073160

IUPACethyl 2-(2,4-dichloro-5-fluoro-3-nitrobenzoyl)pent-2-enoate
SMILESCCC=C(C(=O)OCC)C(=O)c1cc(F)c(Cl)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C14H12Cl2FNO5/c1-3-5-7(14(20)23-4-2)13(19)8-6-9(17)11(16)12(10(8)15)18(21)22/h5-6H,3-4H2,1-2H3
InChIKeyJDDQQNUWAPAVDW-UHFFFAOYSA-N
MW364.16 g/mol
LogP4.12
Rot. Bonds6

About ethyl 2-(2,4-dichloro-5-fluoro-3-nitrobenzoyl)pent-2-enoate

ethyl 2-(2,4-dichloro-5-fluoro-3-nitrobenzoyl)pent-2-enoate (PubChem CID 57073160) has the molecular formula C14H12Cl2FNO5 and a molecular weight of 364.16 g/mol. Its IUPAC name is ethyl 2-(2,4-dichloro-5-fluoro-3-nitrobenzoyl)pent-2-enoate.

Molecular Properties

Compound Nameethyl 2-(2,4-dichloro-5-fluoro-3-nitrobenzoyl)pent-2-enoate
PubChem CID57073160
Molecular FormulaC14H12Cl2FNO5
Molecular Weight364.16 g/mol
Exact Mass363.01
IUPAC Nameethyl 2-(2,4-dichloro-5-fluoro-3-nitrobenzoyl)pent-2-enoate
SMILESCCC=C(C(=O)OCC)C(=O)c1cc(F)c(Cl)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C14H12Cl2FNO5/c1-3-5-7(14(20)23-4-2)13(19)8-6-9(17)11(16)12(10(8)15)18(21)22/h5-6H,3-4H2,1-2H3
InChIKeyJDDQQNUWAPAVDW-UHFFFAOYSA-N
XLogP4.12
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.16
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,4-dichloro-5-fluoro-3-nitrobenzoyl)pent-2-enoate?
The IUPAC name of ethyl 2-(2,4-dichloro-5-fluoro-3-nitrobenzoyl)pent-2-enoate (CID 57073160) is ethyl 2-(2,4-dichloro-5-fluoro-3-nitrobenzoyl)pent-2-enoate.
What is the SMILES notation for ethyl 2-(2,4-dichloro-5-fluoro-3-nitrobenzoyl)pent-2-enoate?
The canonical SMILES for ethyl 2-(2,4-dichloro-5-fluoro-3-nitrobenzoyl)pent-2-enoate is CCC=C(C(=O)OCC)C(=O)c1cc(F)c(Cl)c([N+](=O)[O-])c1Cl.
What is the InChIKey of ethyl 2-(2,4-dichloro-5-fluoro-3-nitrobenzoyl)pent-2-enoate?
The InChIKey is JDDQQNUWAPAVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2FNO5/c1-3-5-7(14(20)23-4-2)13(19)8-6-9(17)11(16)12(10(8)15)18(21)22/h5-6H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(2,4-dichloro-5-fluoro-3-nitrobenzoyl)pent-2-enoate?
ethyl 2-(2,4-dichloro-5-fluoro-3-nitrobenzoyl)pent-2-enoate has a molecular weight of 364.16 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,4-dichloro-5-fluoro-3-nitrobenzoyl)pent-2-enoate is sourced from PubChem (CID 57073160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).