(E)-2-cyano-3-[4-(dihexylamino)phenyl]prop-2-enoic acid

C22H32N2O2 — CID 19825479

IUPAC(E)-2-cyano-3-[4-(dihexylamino)phenyl]prop-2-enoic acid
SMILESCCCCCCN(CCCCCC)c1ccc(/C=C(\C#N)C(=O)O)cc1
InChIInChI=1S/C22H32N2O2/c1-3-5-7-9-15-24(16-10-8-6-4-2)21-13-11-19(12-14-21)17-20(18-23)22(25)26/h11-14,17H,3-10,15-16H2,1-2H3,(H,25,26)/b20-17+
InChIKeyNHKITMWAKQWENA-LVZFUZTISA-N
MW356.51 g/mol
LogP5.65
Rot. Bonds13

About (E)-2-cyano-3-[4-(dihexylamino)phenyl]prop-2-enoic acid

(E)-2-cyano-3-[4-(dihexylamino)phenyl]prop-2-enoic acid (PubChem CID 19825479) has the molecular formula C22H32N2O2 and a molecular weight of 356.51 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-(dihexylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-(dihexylamino)phenyl]prop-2-enoic acid
PubChem CID19825479
Molecular FormulaC22H32N2O2
Molecular Weight356.51 g/mol
Exact Mass356.25
IUPAC Name(E)-2-cyano-3-[4-(dihexylamino)phenyl]prop-2-enoic acid
SMILESCCCCCCN(CCCCCC)c1ccc(/C=C(\C#N)C(=O)O)cc1
InChIInChI=1S/C22H32N2O2/c1-3-5-7-9-15-24(16-10-8-6-4-2)21-13-11-19(12-14-21)17-20(18-23)22(25)26/h11-14,17H,3-10,15-16H2,1-2H3,(H,25,26)/b20-17+
InChIKeyNHKITMWAKQWENA-LVZFUZTISA-N
XLogP5.65
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (E)-2-cyano-3-[4-(dihexylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[4-(dihexylamino)phenyl]prop-2-enoic acid (CID 19825479) is (E)-2-cyano-3-[4-(dihexylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[4-(dihexylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[4-(dihexylamino)phenyl]prop-2-enoic acid is CCCCCCN(CCCCCC)c1ccc(/C=C(\C#N)C(=O)O)cc1.
What is the InChIKey of (E)-2-cyano-3-[4-(dihexylamino)phenyl]prop-2-enoic acid?
The InChIKey is NHKITMWAKQWENA-LVZFUZTISA-N. The full InChI is InChI=1S/C22H32N2O2/c1-3-5-7-9-15-24(16-10-8-6-4-2)21-13-11-19(12-14-21)17-20(18-23)22(25)26/h11-14,17H,3-10,15-16H2,1-2H3,(H,25,26)/b20-17+.
What are the key properties of (E)-2-cyano-3-[4-(dihexylamino)phenyl]prop-2-enoic acid?
(E)-2-cyano-3-[4-(dihexylamino)phenyl]prop-2-enoic acid has a molecular weight of 356.51 g/mol, XLogP of 5.65, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-(dihexylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 19825479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).