ethyl 3-(2-bromophenyl)-2-(4-fluorobenzenecarboximidoyl)-3-hydroxyprop-2-enoate

C18H15BrFNO3 — CID 173103255

IUPACethyl 3-(2-bromophenyl)-2-(4-fluorobenzenecarboximidoyl)-3-hydroxyprop-2-enoate
SMILES[H]/N=C(/C(C(=O)OCC)=C(O)c1ccccc1Br)c1ccc(F)cc1
InChIInChI=1S/C18H15BrFNO3/c1-2-24-18(23)15(16(21)11-7-9-12(20)10-8-11)17(22)13-5-3-4-6-14(13)19/h3-10,21-22H,2H2,1H3/b17-15?,21-16+
InChIKeyGUUFYRYPDRWASF-ALNRNORLSA-N
MW392.22 g/mol
LogP4.49
Rot. Bonds5

About ethyl 3-(2-bromophenyl)-2-(4-fluorobenzenecarboximidoyl)-3-hydroxyprop-2-enoate

ethyl 3-(2-bromophenyl)-2-(4-fluorobenzenecarboximidoyl)-3-hydroxyprop-2-enoate (PubChem CID 173103255) has the molecular formula C18H15BrFNO3 and a molecular weight of 392.22 g/mol. Its IUPAC name is ethyl 3-(2-bromophenyl)-2-(4-fluorobenzenecarboximidoyl)-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(2-bromophenyl)-2-(4-fluorobenzenecarboximidoyl)-3-hydroxyprop-2-enoate
PubChem CID173103255
Molecular FormulaC18H15BrFNO3
Molecular Weight392.22 g/mol
Exact Mass391.02
IUPAC Nameethyl 3-(2-bromophenyl)-2-(4-fluorobenzenecarboximidoyl)-3-hydroxyprop-2-enoate
SMILES[H]/N=C(/C(C(=O)OCC)=C(O)c1ccccc1Br)c1ccc(F)cc1
InChIInChI=1S/C18H15BrFNO3/c1-2-24-18(23)15(16(21)11-7-9-12(20)10-8-11)17(22)13-5-3-4-6-14(13)19/h3-10,21-22H,2H2,1H3/b17-15?,21-16+
InChIKeyGUUFYRYPDRWASF-ALNRNORLSA-N
XLogP4.49
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.22
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 3-(2-bromophenyl)-2-(4-fluorobenzenecarboximidoyl)-3-hydroxyprop-2-enoate?
The IUPAC name of ethyl 3-(2-bromophenyl)-2-(4-fluorobenzenecarboximidoyl)-3-hydroxyprop-2-enoate (CID 173103255) is ethyl 3-(2-bromophenyl)-2-(4-fluorobenzenecarboximidoyl)-3-hydroxyprop-2-enoate.
What is the SMILES notation for ethyl 3-(2-bromophenyl)-2-(4-fluorobenzenecarboximidoyl)-3-hydroxyprop-2-enoate?
The canonical SMILES for ethyl 3-(2-bromophenyl)-2-(4-fluorobenzenecarboximidoyl)-3-hydroxyprop-2-enoate is [H]/N=C(/C(C(=O)OCC)=C(O)c1ccccc1Br)c1ccc(F)cc1.
What is the InChIKey of ethyl 3-(2-bromophenyl)-2-(4-fluorobenzenecarboximidoyl)-3-hydroxyprop-2-enoate?
The InChIKey is GUUFYRYPDRWASF-ALNRNORLSA-N. The full InChI is InChI=1S/C18H15BrFNO3/c1-2-24-18(23)15(16(21)11-7-9-12(20)10-8-11)17(22)13-5-3-4-6-14(13)19/h3-10,21-22H,2H2,1H3/b17-15?,21-16+.
What are the key properties of ethyl 3-(2-bromophenyl)-2-(4-fluorobenzenecarboximidoyl)-3-hydroxyprop-2-enoate?
ethyl 3-(2-bromophenyl)-2-(4-fluorobenzenecarboximidoyl)-3-hydroxyprop-2-enoate has a molecular weight of 392.22 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-bromophenyl)-2-(4-fluorobenzenecarboximidoyl)-3-hydroxyprop-2-enoate is sourced from PubChem (CID 173103255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).