ethyl (E)-2-(2,4-dichloro-5-fluoro-3-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate

C14H13Cl2FN2O5 — CID 19800518

IUPACethyl (E)-2-(2,4-dichloro-5-fluoro-3-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate
SMILESCCOC(=O)/C(=C/N(C)C)C(=O)c1cc(F)c(Cl)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C14H13Cl2FN2O5/c1-4-24-14(21)8(6-18(2)3)13(20)7-5-9(17)11(16)12(10(7)15)19(22)23/h5-6H,4H2,1-3H3/b8-6+
InChIKeyMRNFMCDUURLLRF-SOFGYWHQSA-N
MW379.17 g/mol
LogP3.23
Rot. Bonds6

About ethyl (E)-2-(2,4-dichloro-5-fluoro-3-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate

ethyl (E)-2-(2,4-dichloro-5-fluoro-3-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate (PubChem CID 19800518) has the molecular formula C14H13Cl2FN2O5 and a molecular weight of 379.17 g/mol. Its IUPAC name is ethyl (E)-2-(2,4-dichloro-5-fluoro-3-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(2,4-dichloro-5-fluoro-3-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate
PubChem CID19800518
Molecular FormulaC14H13Cl2FN2O5
Molecular Weight379.17 g/mol
Exact Mass378.02
IUPAC Nameethyl (E)-2-(2,4-dichloro-5-fluoro-3-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate
SMILESCCOC(=O)/C(=C/N(C)C)C(=O)c1cc(F)c(Cl)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C14H13Cl2FN2O5/c1-4-24-14(21)8(6-18(2)3)13(20)7-5-9(17)11(16)12(10(7)15)19(22)23/h5-6H,4H2,1-3H3/b8-6+
InChIKeyMRNFMCDUURLLRF-SOFGYWHQSA-N
XLogP3.23
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.17
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (E)-2-(2,4-dichloro-5-fluoro-3-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate?
The IUPAC name of ethyl (E)-2-(2,4-dichloro-5-fluoro-3-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate (CID 19800518) is ethyl (E)-2-(2,4-dichloro-5-fluoro-3-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-(2,4-dichloro-5-fluoro-3-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-(2,4-dichloro-5-fluoro-3-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate is CCOC(=O)/C(=C/N(C)C)C(=O)c1cc(F)c(Cl)c([N+](=O)[O-])c1Cl.
What is the InChIKey of ethyl (E)-2-(2,4-dichloro-5-fluoro-3-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate?
The InChIKey is MRNFMCDUURLLRF-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H13Cl2FN2O5/c1-4-24-14(21)8(6-18(2)3)13(20)7-5-9(17)11(16)12(10(7)15)19(22)23/h5-6H,4H2,1-3H3/b8-6+.
What are the key properties of ethyl (E)-2-(2,4-dichloro-5-fluoro-3-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate?
ethyl (E)-2-(2,4-dichloro-5-fluoro-3-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate has a molecular weight of 379.17 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(2,4-dichloro-5-fluoro-3-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate is sourced from PubChem (CID 19800518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).