4-[[4-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]methyl]benzoic acid

C27H24N2O6 — CID 1355396

IUPAC4-[[4-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]methyl]benzoic acid
SMILESCCOc1cc(/C=C(/C#N)C(=O)Nc2ccc(OC)cc2)ccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C27H24N2O6/c1-3-34-25-15-19(6-13-24(25)35-17-18-4-7-20(8-5-18)27(31)32)14-21(16-28)26(30)29-22-9-11-23(33-2)12-10-22/h4-15H,3,17H2,1-2H3,(H,29,30)(H,31,32)/b21-14-
InChIKeyRLFZNDWNWIDENF-STZFKDTASA-N
MW472.50 g/mol
LogP4.92
Rot. Bonds10

About 4-[[4-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]methyl]benzoic acid

4-[[4-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]methyl]benzoic acid (PubChem CID 1355396) has the molecular formula C27H24N2O6 and a molecular weight of 472.50 g/mol. Its IUPAC name is 4-[[4-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]methyl]benzoic acid
PubChem CID1355396
Molecular FormulaC27H24N2O6
Molecular Weight472.50 g/mol
Exact Mass472.16
IUPAC Name4-[[4-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]methyl]benzoic acid
SMILESCCOc1cc(/C=C(/C#N)C(=O)Nc2ccc(OC)cc2)ccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C27H24N2O6/c1-3-34-25-15-19(6-13-24(25)35-17-18-4-7-20(8-5-18)27(31)32)14-21(16-28)26(30)29-22-9-11-23(33-2)12-10-22/h4-15H,3,17H2,1-2H3,(H,29,30)(H,31,32)/b21-14-
InChIKeyRLFZNDWNWIDENF-STZFKDTASA-N
XLogP4.92
TPSA117.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]methyl]benzoic acid (CID 1355396) is 4-[[4-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]methyl]benzoic acid is CCOc1cc(/C=C(/C#N)C(=O)Nc2ccc(OC)cc2)ccc1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[4-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]methyl]benzoic acid?
The InChIKey is RLFZNDWNWIDENF-STZFKDTASA-N. The full InChI is InChI=1S/C27H24N2O6/c1-3-34-25-15-19(6-13-24(25)35-17-18-4-7-20(8-5-18)27(31)32)14-21(16-28)26(30)29-22-9-11-23(33-2)12-10-22/h4-15H,3,17H2,1-2H3,(H,29,30)(H,31,32)/b21-14-.
What are the key properties of 4-[[4-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]methyl]benzoic acid?
4-[[4-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]methyl]benzoic acid has a molecular weight of 472.50 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 1355396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).