ethyl (Z)-2-(2-bromo-3,4,5,6-tetrafluorobenzoyl)-3-ethoxyprop-2-enoate

C14H11BrF4O4 — CID 19374401

IUPACethyl (Z)-2-(2-bromo-3,4,5,6-tetrafluorobenzoyl)-3-ethoxyprop-2-enoate
SMILESCCO/C=C(\C(=O)OCC)C(=O)c1c(F)c(F)c(F)c(F)c1Br
InChIInChI=1S/C14H11BrF4O4/c1-3-22-5-6(14(21)23-4-2)13(20)7-8(15)10(17)12(19)11(18)9(7)16/h5H,3-4H2,1-2H3/b6-5-
InChIKeyBHTQWJYMOPTFOV-WAYWQWQTSA-N
MW399.13 g/mol
LogP3.67
Rot. Bonds6

About ethyl (Z)-2-(2-bromo-3,4,5,6-tetrafluorobenzoyl)-3-ethoxyprop-2-enoate

ethyl (Z)-2-(2-bromo-3,4,5,6-tetrafluorobenzoyl)-3-ethoxyprop-2-enoate (PubChem CID 19374401) has the molecular formula C14H11BrF4O4 and a molecular weight of 399.13 g/mol. Its IUPAC name is ethyl (Z)-2-(2-bromo-3,4,5,6-tetrafluorobenzoyl)-3-ethoxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-(2-bromo-3,4,5,6-tetrafluorobenzoyl)-3-ethoxyprop-2-enoate
PubChem CID19374401
Molecular FormulaC14H11BrF4O4
Molecular Weight399.13 g/mol
Exact Mass397.98
IUPAC Nameethyl (Z)-2-(2-bromo-3,4,5,6-tetrafluorobenzoyl)-3-ethoxyprop-2-enoate
SMILESCCO/C=C(\C(=O)OCC)C(=O)c1c(F)c(F)c(F)c(F)c1Br
InChIInChI=1S/C14H11BrF4O4/c1-3-22-5-6(14(21)23-4-2)13(20)7-8(15)10(17)12(19)11(18)9(7)16/h5H,3-4H2,1-2H3/b6-5-
InChIKeyBHTQWJYMOPTFOV-WAYWQWQTSA-N
XLogP3.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.13
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-(2-bromo-3,4,5,6-tetrafluorobenzoyl)-3-ethoxyprop-2-enoate?
The IUPAC name of ethyl (Z)-2-(2-bromo-3,4,5,6-tetrafluorobenzoyl)-3-ethoxyprop-2-enoate (CID 19374401) is ethyl (Z)-2-(2-bromo-3,4,5,6-tetrafluorobenzoyl)-3-ethoxyprop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-(2-bromo-3,4,5,6-tetrafluorobenzoyl)-3-ethoxyprop-2-enoate?
The canonical SMILES for ethyl (Z)-2-(2-bromo-3,4,5,6-tetrafluorobenzoyl)-3-ethoxyprop-2-enoate is CCO/C=C(\C(=O)OCC)C(=O)c1c(F)c(F)c(F)c(F)c1Br.
What is the InChIKey of ethyl (Z)-2-(2-bromo-3,4,5,6-tetrafluorobenzoyl)-3-ethoxyprop-2-enoate?
The InChIKey is BHTQWJYMOPTFOV-WAYWQWQTSA-N. The full InChI is InChI=1S/C14H11BrF4O4/c1-3-22-5-6(14(21)23-4-2)13(20)7-8(15)10(17)12(19)11(18)9(7)16/h5H,3-4H2,1-2H3/b6-5-.
What are the key properties of ethyl (Z)-2-(2-bromo-3,4,5,6-tetrafluorobenzoyl)-3-ethoxyprop-2-enoate?
ethyl (Z)-2-(2-bromo-3,4,5,6-tetrafluorobenzoyl)-3-ethoxyprop-2-enoate has a molecular weight of 399.13 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-(2-bromo-3,4,5,6-tetrafluorobenzoyl)-3-ethoxyprop-2-enoate is sourced from PubChem (CID 19374401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).