5-[[4-[2-(3-bromophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylic acid

C23H18BrNO5 — CID 2969273

IUPAC5-[[4-[2-(3-bromophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylic acid
SMILESCCOc1cc(C=C(C#N)c2cccc(Br)c2)ccc1OCc1ccc(C(=O)O)o1
InChIInChI=1S/C23H18BrNO5/c1-2-28-22-11-15(10-17(13-25)16-4-3-5-18(24)12-16)6-8-20(22)29-14-19-7-9-21(30-19)23(26)27/h3-12H,2,14H2,1H3,(H,26,27)
InChIKeyCLPXSCYMIYGKOJ-UHFFFAOYSA-N
MW468.30 g/mol
LogP5.78
Rot. Bonds8

About 5-[[4-[2-(3-bromophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylic acid

5-[[4-[2-(3-bromophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylic acid (PubChem CID 2969273) has the molecular formula C23H18BrNO5 and a molecular weight of 468.30 g/mol. Its IUPAC name is 5-[[4-[2-(3-bromophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[2-(3-bromophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylic acid
PubChem CID2969273
Molecular FormulaC23H18BrNO5
Molecular Weight468.30 g/mol
Exact Mass467.04
IUPAC Name5-[[4-[2-(3-bromophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylic acid
SMILESCCOc1cc(C=C(C#N)c2cccc(Br)c2)ccc1OCc1ccc(C(=O)O)o1
InChIInChI=1S/C23H18BrNO5/c1-2-28-22-11-15(10-17(13-25)16-4-3-5-18(24)12-16)6-8-20(22)29-14-19-7-9-21(30-19)23(26)27/h3-12H,2,14H2,1H3,(H,26,27)
InChIKeyCLPXSCYMIYGKOJ-UHFFFAOYSA-N
XLogP5.78
TPSA92.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.30
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-phenylprop-2-enenitrile
CID 126364346
4-[[4-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 126074145
4-[[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 126396197
4-[[4-[(E)-2-(4-carboxyphenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 124553492
5-[[4-[2-cyano-3-(2-ethylanilino)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylic acid
CID 5020644
4-[[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 2203321
4-[2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1-cyanoethenyl]benzoic acid
CID 3983551
(E)-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 124549286
5-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxybenzoic acid
CID 6210247
2-[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-2-ethoxyphenoxy]acetic acid
CID 126398476
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396639
5-[[4-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
CID 124550204

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(3-bromophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[4-[2-(3-bromophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylic acid (CID 2969273) is 5-[[4-[2-(3-bromophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[4-[2-(3-bromophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[4-[2-(3-bromophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylic acid is CCOc1cc(C=C(C#N)c2cccc(Br)c2)ccc1OCc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[[4-[2-(3-bromophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylic acid?
The InChIKey is CLPXSCYMIYGKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrNO5/c1-2-28-22-11-15(10-17(13-25)16-4-3-5-18(24)12-16)6-8-20(22)29-14-19-7-9-21(30-19)23(26)27/h3-12H,2,14H2,1H3,(H,26,27).
What are the key properties of 5-[[4-[2-(3-bromophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylic acid?
5-[[4-[2-(3-bromophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylic acid has a molecular weight of 468.30 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(3-bromophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 2969273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).