sodium (E)-2-cyano-3-[2-methoxy-4-(N-phenylanilino)phenyl]prop-2-enoate

C23H17N2NaO3 — CID 122179536

IUPACsodium (E)-2-cyano-3-[2-methoxy-4-(N-phenylanilino)phenyl]prop-2-enoate
SMILESCOc1cc(N(c2ccccc2)c2ccccc2)ccc1/C=C(\C#N)C(=O)[O-].[Na+]
InChIInChI=1S/C23H18N2O3.Na/c1-28-22-15-21(13-12-17(22)14-18(16-24)23(26)27)25(19-8-4-2-5-9-19)20-10-6-3-7-11-20;/h2-15H,1H3,(H,26,27);/q;+1/p-1/b18-14+;
InChIKeyOZWQMXABJHRPTE-LSJACRKWSA-M
MW392.39 g/mol
LogP0.83
Rot. Bonds6

About sodium (E)-2-cyano-3-[2-methoxy-4-(N-phenylanilino)phenyl]prop-2-enoate

sodium (E)-2-cyano-3-[2-methoxy-4-(N-phenylanilino)phenyl]prop-2-enoate (PubChem CID 122179536) has the molecular formula C23H17N2NaO3 and a molecular weight of 392.39 g/mol. Its IUPAC name is sodium (E)-2-cyano-3-[2-methoxy-4-(N-phenylanilino)phenyl]prop-2-enoate.

Molecular Properties

Compound Namesodium (E)-2-cyano-3-[2-methoxy-4-(N-phenylanilino)phenyl]prop-2-enoate
PubChem CID122179536
Molecular FormulaC23H17N2NaO3
Molecular Weight392.39 g/mol
Exact Mass392.11
IUPAC Namesodium (E)-2-cyano-3-[2-methoxy-4-(N-phenylanilino)phenyl]prop-2-enoate
SMILESCOc1cc(N(c2ccccc2)c2ccccc2)ccc1/C=C(\C#N)C(=O)[O-].[Na+]
InChIInChI=1S/C23H18N2O3.Na/c1-28-22-15-21(13-12-17(22)14-18(16-24)23(26)27)25(19-8-4-2-5-9-19)20-10-6-3-7-11-20;/h2-15H,1H3,(H,26,27);/q;+1/p-1/b18-14+;
InChIKeyOZWQMXABJHRPTE-LSJACRKWSA-M
XLogP0.83
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 50.83
H-Bond Donors ≤ 50
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 sodium (E)-2-cyano-3-[2-methoxy-4-(N-phenylanilino)phenyl]prop-2-enoate?
The IUPAC name of sodium (E)-2-cyano-3-[2-methoxy-4-(N-phenylanilino)phenyl]prop-2-enoate (CID 122179536) is sodium (E)-2-cyano-3-[2-methoxy-4-(N-phenylanilino)phenyl]prop-2-enoate.
What is the SMILES notation for sodium (E)-2-cyano-3-[2-methoxy-4-(N-phenylanilino)phenyl]prop-2-enoate?
The canonical SMILES for sodium (E)-2-cyano-3-[2-methoxy-4-(N-phenylanilino)phenyl]prop-2-enoate is COc1cc(N(c2ccccc2)c2ccccc2)ccc1/C=C(\C#N)C(=O)[O-].[Na+].
What is the InChIKey of sodium (E)-2-cyano-3-[2-methoxy-4-(N-phenylanilino)phenyl]prop-2-enoate?
The InChIKey is OZWQMXABJHRPTE-LSJACRKWSA-M. The full InChI is InChI=1S/C23H18N2O3.Na/c1-28-22-15-21(13-12-17(22)14-18(16-24)23(26)27)25(19-8-4-2-5-9-19)20-10-6-3-7-11-20;/h2-15H,1H3,(H,26,27);/q;+1/p-1/b18-14+;.
What are the key properties of sodium (E)-2-cyano-3-[2-methoxy-4-(N-phenylanilino)phenyl]prop-2-enoate?
sodium (E)-2-cyano-3-[2-methoxy-4-(N-phenylanilino)phenyl]prop-2-enoate has a molecular weight of 392.39 g/mol, XLogP of 0.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-2-cyano-3-[2-methoxy-4-(N-phenylanilino)phenyl]prop-2-enoate is sourced from PubChem (CID 122179536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).