4-[[4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid

C29H25FN2O5 — CID 126078716

IUPAC4-[[4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
SMILESC=CCc1cc(/C=C(\C#N)C(=O)Nc2ccc(F)cc2)cc(OCC)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C29H25FN2O5/c1-3-5-22-14-20(15-23(17-31)28(33)32-25-12-10-24(30)11-13-25)16-26(36-4-2)27(22)37-18-19-6-8-21(9-7-19)29(34)35/h3,6-16H,1,4-5,18H2,2H3,(H,32,33)(H,34,35)/b23-15+
InChIKeyJRXJSZREIFJDKR-HZHRSRAPSA-N
MW500.53 g/mol
LogP5.78
Rot. Bonds11

About 4-[[4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid

4-[[4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid (PubChem CID 126078716) has the molecular formula C29H25FN2O5 and a molecular weight of 500.53 g/mol. Its IUPAC name is 4-[[4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
PubChem CID126078716
Molecular FormulaC29H25FN2O5
Molecular Weight500.53 g/mol
Exact Mass500.17
IUPAC Name4-[[4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
SMILESC=CCc1cc(/C=C(\C#N)C(=O)Nc2ccc(F)cc2)cc(OCC)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C29H25FN2O5/c1-3-5-22-14-20(15-23(17-31)28(33)32-25-12-10-24(30)11-13-25)16-26(36-4-2)27(22)37-18-19-6-8-21(9-7-19)29(34)35/h3,6-16H,1,4-5,18H2,2H3,(H,32,33)(H,34,35)/b23-15+
InChIKeyJRXJSZREIFJDKR-HZHRSRAPSA-N
XLogP5.78
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.53
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126081107
(E)-2-cyano-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]-N-phenylprop-2-enamide
CID 126085319
(E)-2-cyano-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 126077174
3-[[(Z)-3-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 124550113
(E)-3-[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-cyano-N-phenylprop-2-enamide
CID 126082494
(E)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 126080702
methyl 4-[[(E)-2-cyano-3-(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)prop-2-enoyl]amino]benzoate
CID 126074123
(E)-N-(4-chlorophenyl)-2-cyano-3-(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)prop-2-enamide
CID 126073079
(E)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 126069808
methyl 4-[[(E)-2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]prop-2-enoyl]amino]benzoate
CID 126079548
(E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)-N-(4-ethylphenyl)prop-2-enamide
CID 21234562
4-[[4-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126076568

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid (CID 126078716) is 4-[[4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid is C=CCc1cc(/C=C(\C#N)C(=O)Nc2ccc(F)cc2)cc(OCC)c1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid?
The InChIKey is JRXJSZREIFJDKR-HZHRSRAPSA-N. The full InChI is InChI=1S/C29H25FN2O5/c1-3-5-22-14-20(15-23(17-31)28(33)32-25-12-10-24(30)11-13-25)16-26(36-4-2)27(22)37-18-19-6-8-21(9-7-19)29(34)35/h3,6-16H,1,4-5,18H2,2H3,(H,32,33)(H,34,35)/b23-15+.
What are the key properties of 4-[[4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid?
4-[[4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid has a molecular weight of 500.53 g/mol, XLogP of 5.78, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126078716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).