(E)-5-(3-ethynylanilino)-4-[(3-ethynylphenyl)iminomethyl]pent-4-enoic acid

C22H18N2O2 — CID 88884137

IUPAC(E)-5-(3-ethynylanilino)-4-[(3-ethynylphenyl)iminomethyl]pent-4-enoic acid
SMILESC#Cc1cccc(/N=C/C(=C/Nc2cccc(C#C)c2)CCC(=O)O)c1
InChIInChI=1S/C22H18N2O2/c1-3-17-7-5-9-20(13-17)23-15-19(11-12-22(25)26)16-24-21-10-6-8-18(4-2)14-21/h1-2,5-10,13-16,23H,11-12H2,(H,25,26)/b19-15+,24-16+
InChIKeyHRIPBHDMBMJWKO-NZWMEJTDSA-N
MW342.40 g/mol
LogP4.21
Rot. Bonds7

About (E)-5-(3-ethynylanilino)-4-[(3-ethynylphenyl)iminomethyl]pent-4-enoic acid

(E)-5-(3-ethynylanilino)-4-[(3-ethynylphenyl)iminomethyl]pent-4-enoic acid (PubChem CID 88884137) has the molecular formula C22H18N2O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is (E)-5-(3-ethynylanilino)-4-[(3-ethynylphenyl)iminomethyl]pent-4-enoic acid.

Molecular Properties

Compound Name(E)-5-(3-ethynylanilino)-4-[(3-ethynylphenyl)iminomethyl]pent-4-enoic acid
PubChem CID88884137
Molecular FormulaC22H18N2O2
Molecular Weight342.40 g/mol
Exact Mass342.14
IUPAC Name(E)-5-(3-ethynylanilino)-4-[(3-ethynylphenyl)iminomethyl]pent-4-enoic acid
SMILESC#Cc1cccc(/N=C/C(=C/Nc2cccc(C#C)c2)CCC(=O)O)c1
InChIInChI=1S/C22H18N2O2/c1-3-17-7-5-9-20(13-17)23-15-19(11-12-22(25)26)16-24-21-10-6-8-18(4-2)14-21/h1-2,5-10,13-16,23H,11-12H2,(H,25,26)/b19-15+,24-16+
InChIKeyHRIPBHDMBMJWKO-NZWMEJTDSA-N
XLogP4.21
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-5-(3-ethynylanilino)-4-[(3-ethynylphenyl)iminomethyl]pent-4-enoic acid?
The IUPAC name of (E)-5-(3-ethynylanilino)-4-[(3-ethynylphenyl)iminomethyl]pent-4-enoic acid (CID 88884137) is (E)-5-(3-ethynylanilino)-4-[(3-ethynylphenyl)iminomethyl]pent-4-enoic acid.
What is the SMILES notation for (E)-5-(3-ethynylanilino)-4-[(3-ethynylphenyl)iminomethyl]pent-4-enoic acid?
The canonical SMILES for (E)-5-(3-ethynylanilino)-4-[(3-ethynylphenyl)iminomethyl]pent-4-enoic acid is C#Cc1cccc(/N=C/C(=C/Nc2cccc(C#C)c2)CCC(=O)O)c1.
What is the InChIKey of (E)-5-(3-ethynylanilino)-4-[(3-ethynylphenyl)iminomethyl]pent-4-enoic acid?
The InChIKey is HRIPBHDMBMJWKO-NZWMEJTDSA-N. The full InChI is InChI=1S/C22H18N2O2/c1-3-17-7-5-9-20(13-17)23-15-19(11-12-22(25)26)16-24-21-10-6-8-18(4-2)14-21/h1-2,5-10,13-16,23H,11-12H2,(H,25,26)/b19-15+,24-16+.
What are the key properties of (E)-5-(3-ethynylanilino)-4-[(3-ethynylphenyl)iminomethyl]pent-4-enoic acid?
(E)-5-(3-ethynylanilino)-4-[(3-ethynylphenyl)iminomethyl]pent-4-enoic acid has a molecular weight of 342.40 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(3-ethynylanilino)-4-[(3-ethynylphenyl)iminomethyl]pent-4-enoic acid is sourced from PubChem (CID 88884137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).