ethyl (5Z)-2-anilino-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4-oxofuran-3-carboxylate

C23H22BrNO6 — CID 24501689

IUPACethyl (5Z)-2-anilino-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4-oxofuran-3-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccccc2)O/C(=C\c2cc(Br)c(OCC)c(OC)c2)C1=O
InChIInChI=1S/C23H22BrNO6/c1-4-29-21-16(24)11-14(13-18(21)28-3)12-17-20(26)19(23(27)30-5-2)22(31-17)25-15-9-7-6-8-10-15/h6-13,25H,4-5H2,1-3H3/b17-12-
InChIKeyVDBWFLZDMOJAND-ATVHPVEESA-N
MW488.33 g/mol
LogP4.68
Rot. Bonds8

About ethyl (5Z)-2-anilino-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4-oxofuran-3-carboxylate

ethyl (5Z)-2-anilino-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4-oxofuran-3-carboxylate (PubChem CID 24501689) has the molecular formula C23H22BrNO6 and a molecular weight of 488.33 g/mol. Its IUPAC name is ethyl (5Z)-2-anilino-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4-oxofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-2-anilino-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4-oxofuran-3-carboxylate
PubChem CID24501689
Molecular FormulaC23H22BrNO6
Molecular Weight488.33 g/mol
Exact Mass487.06
IUPAC Nameethyl (5Z)-2-anilino-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4-oxofuran-3-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccccc2)O/C(=C\c2cc(Br)c(OCC)c(OC)c2)C1=O
InChIInChI=1S/C23H22BrNO6/c1-4-29-21-16(24)11-14(13-18(21)28-3)12-17-20(26)19(23(27)30-5-2)22(31-17)25-15-9-7-6-8-10-15/h6-13,25H,4-5H2,1-3H3/b17-12-
InChIKeyVDBWFLZDMOJAND-ATVHPVEESA-N
XLogP4.68
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.33
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze ethyl (5Z)-2-anilino-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4-oxofuran-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (5Z)-2-anilino-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4-oxofuran-3-carboxylate
CID 24501688
ethyl 2-anilino-5-[(4-hydroxy-3-methylphenyl)methylidene]-4-oxofuran-3-carboxylate
CID 142342702
ethyl (5Z)-2-anilino-5-[(1-methylpyrazol-4-yl)methylidene]-4-oxofuran-3-carboxylate
CID 18141918
ethyl (5Z)-2-anilino-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxofuran-3-carboxylate
CID 18092715
ethyl (5Z)-2-anilino-5-[[4-(methylamino)-3-nitrophenyl]methylidene]-4-oxofuran-3-carboxylate
CID 24501700
ethyl (5E)-2-anilino-5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]-4-oxofuran-3-carboxylate
CID 47011793
ethyl (5Z)-2-(benzylamino)-5-benzylidene-4-oxofuran-3-carboxylate
CID 177395555
ethyl (5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate
CID 137171083
3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 705633
2-[2-bromo-4-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]-6-methoxyphenoxy]acetic acid
CID 137120944
2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide
CID 168599419
(4E)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 93020868

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-2-anilino-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4-oxofuran-3-carboxylate?
The IUPAC name of ethyl (5Z)-2-anilino-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4-oxofuran-3-carboxylate (CID 24501689) is ethyl (5Z)-2-anilino-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4-oxofuran-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-2-anilino-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4-oxofuran-3-carboxylate?
The canonical SMILES for ethyl (5Z)-2-anilino-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4-oxofuran-3-carboxylate is CCOC(=O)C1=C(Nc2ccccc2)O/C(=C\c2cc(Br)c(OCC)c(OC)c2)C1=O.
What is the InChIKey of ethyl (5Z)-2-anilino-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4-oxofuran-3-carboxylate?
The InChIKey is VDBWFLZDMOJAND-ATVHPVEESA-N. The full InChI is InChI=1S/C23H22BrNO6/c1-4-29-21-16(24)11-14(13-18(21)28-3)12-17-20(26)19(23(27)30-5-2)22(31-17)25-15-9-7-6-8-10-15/h6-13,25H,4-5H2,1-3H3/b17-12-.
What are the key properties of ethyl (5Z)-2-anilino-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4-oxofuran-3-carboxylate?
ethyl (5Z)-2-anilino-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4-oxofuran-3-carboxylate has a molecular weight of 488.33 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-2-anilino-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4-oxofuran-3-carboxylate is sourced from PubChem (CID 24501689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).