(Z)-5-anilino-4-(phenyliminomethyl)pent-4-enoic acid

C18H18N2O2 — CID 87428131

IUPAC(Z)-5-anilino-4-(phenyliminomethyl)pent-4-enoic acid
SMILESO=C(O)CCC(=C/Nc1ccccc1)/C=N/c1ccccc1
InChIInChI=1S/C18H18N2O2/c21-18(22)12-11-15(13-19-16-7-3-1-4-8-16)14-20-17-9-5-2-6-10-17/h1-10,13-14,19H,11-12H2,(H,21,22)/b15-13-,20-14+
InChIKeyGHPKQAPCFGNXMD-WAVHTBQISA-N
MW294.35 g/mol
LogP4.25
Rot. Bonds7

About (Z)-5-anilino-4-(phenyliminomethyl)pent-4-enoic acid

(Z)-5-anilino-4-(phenyliminomethyl)pent-4-enoic acid (PubChem CID 87428131) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is (Z)-5-anilino-4-(phenyliminomethyl)pent-4-enoic acid.

Molecular Properties

Compound Name(Z)-5-anilino-4-(phenyliminomethyl)pent-4-enoic acid
PubChem CID87428131
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name(Z)-5-anilino-4-(phenyliminomethyl)pent-4-enoic acid
SMILESO=C(O)CCC(=C/Nc1ccccc1)/C=N/c1ccccc1
InChIInChI=1S/C18H18N2O2/c21-18(22)12-11-15(13-19-16-7-3-1-4-8-16)14-20-17-9-5-2-6-10-17/h1-10,13-14,19H,11-12H2,(H,21,22)/b15-13-,20-14+
InChIKeyGHPKQAPCFGNXMD-WAVHTBQISA-N
XLogP4.25
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-5-anilino-4-(phenyliminomethyl)pent-4-enoic acid?
The IUPAC name of (Z)-5-anilino-4-(phenyliminomethyl)pent-4-enoic acid (CID 87428131) is (Z)-5-anilino-4-(phenyliminomethyl)pent-4-enoic acid.
What is the SMILES notation for (Z)-5-anilino-4-(phenyliminomethyl)pent-4-enoic acid?
The canonical SMILES for (Z)-5-anilino-4-(phenyliminomethyl)pent-4-enoic acid is O=C(O)CCC(=C/Nc1ccccc1)/C=N/c1ccccc1.
What is the InChIKey of (Z)-5-anilino-4-(phenyliminomethyl)pent-4-enoic acid?
The InChIKey is GHPKQAPCFGNXMD-WAVHTBQISA-N. The full InChI is InChI=1S/C18H18N2O2/c21-18(22)12-11-15(13-19-16-7-3-1-4-8-16)14-20-17-9-5-2-6-10-17/h1-10,13-14,19H,11-12H2,(H,21,22)/b15-13-,20-14+.
What are the key properties of (Z)-5-anilino-4-(phenyliminomethyl)pent-4-enoic acid?
(Z)-5-anilino-4-(phenyliminomethyl)pent-4-enoic acid has a molecular weight of 294.35 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-anilino-4-(phenyliminomethyl)pent-4-enoic acid is sourced from PubChem (CID 87428131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).