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

C25H20N2O5 — CID 1355216

IUPAC4-[[4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2ccccc2)ccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H20N2O5/c1-31-23-14-18(13-20(15-26)24(28)27-21-5-3-2-4-6-21)9-12-22(23)32-16-17-7-10-19(11-8-17)25(29)30/h2-14H,16H2,1H3,(H,27,28)(H,29,30)/b20-13-
InChIKeyXJWSSQDYOWIMML-MOSHPQCFSA-N
MW428.44 g/mol
LogP4.52
Rot. Bonds8

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

4-[[4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid (PubChem CID 1355216) has the molecular formula C25H20N2O5 and a molecular weight of 428.44 g/mol. Its IUPAC name is 4-[[4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
PubChem CID1355216
Molecular FormulaC25H20N2O5
Molecular Weight428.44 g/mol
Exact Mass428.14
IUPAC Name4-[[4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2ccccc2)ccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H20N2O5/c1-31-23-14-18(13-20(15-26)24(28)27-21-5-3-2-4-6-21)9-12-22(23)32-16-17-7-10-19(11-8-17)25(29)30/h2-14H,16H2,1H3,(H,27,28)(H,29,30)/b20-13-
InChIKeyXJWSSQDYOWIMML-MOSHPQCFSA-N
XLogP4.52
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid (CID 1355216) is 4-[[4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid is COc1cc(/C=C(/C#N)C(=O)Nc2ccccc2)ccc1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid?
The InChIKey is XJWSSQDYOWIMML-MOSHPQCFSA-N. The full InChI is InChI=1S/C25H20N2O5/c1-31-23-14-18(13-20(15-26)24(28)27-21-5-3-2-4-6-21)9-12-22(23)32-16-17-7-10-19(11-8-17)25(29)30/h2-14H,16H2,1H3,(H,27,28)(H,29,30)/b20-13-.
What are the key properties of 4-[[4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid?
4-[[4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 428.44 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 1355216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).