2-(benzhydrylideneamino)-5-phenylpent-4-ynoic acid

C24H19NO2 — CID 123281578

IUPAC2-(benzhydrylideneamino)-5-phenylpent-4-ynoic acid
SMILESO=C(O)C(CC#Cc1ccccc1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H19NO2/c26-24(27)22(18-10-13-19-11-4-1-5-12-19)25-23(20-14-6-2-7-15-20)21-16-8-3-9-17-21/h1-9,11-12,14-17,22H,18H2,(H,26,27)
InChIKeyHPFCIVSPALAAGI-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.42
Rot. Bonds5

About 2-(benzhydrylideneamino)-5-phenylpent-4-ynoic acid

2-(benzhydrylideneamino)-5-phenylpent-4-ynoic acid (PubChem CID 123281578) has the molecular formula C24H19NO2 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-(benzhydrylideneamino)-5-phenylpent-4-ynoic acid.

Molecular Properties

Compound Name2-(benzhydrylideneamino)-5-phenylpent-4-ynoic acid
PubChem CID123281578
Molecular FormulaC24H19NO2
Molecular Weight353.42 g/mol
Exact Mass353.14
IUPAC Name2-(benzhydrylideneamino)-5-phenylpent-4-ynoic acid
SMILESO=C(O)C(CC#Cc1ccccc1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H19NO2/c26-24(27)22(18-10-13-19-11-4-1-5-12-19)25-23(20-14-6-2-7-15-20)21-16-8-3-9-17-21/h1-9,11-12,14-17,22H,18H2,(H,26,27)
InChIKeyHPFCIVSPALAAGI-UHFFFAOYSA-N
XLogP4.42
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-(benzhydrylideneamino)-5-phenylpent-4-ynoic acid?
The IUPAC name of 2-(benzhydrylideneamino)-5-phenylpent-4-ynoic acid (CID 123281578) is 2-(benzhydrylideneamino)-5-phenylpent-4-ynoic acid.
What is the SMILES notation for 2-(benzhydrylideneamino)-5-phenylpent-4-ynoic acid?
The canonical SMILES for 2-(benzhydrylideneamino)-5-phenylpent-4-ynoic acid is O=C(O)C(CC#Cc1ccccc1)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(benzhydrylideneamino)-5-phenylpent-4-ynoic acid?
The InChIKey is HPFCIVSPALAAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO2/c26-24(27)22(18-10-13-19-11-4-1-5-12-19)25-23(20-14-6-2-7-15-20)21-16-8-3-9-17-21/h1-9,11-12,14-17,22H,18H2,(H,26,27).
What are the key properties of 2-(benzhydrylideneamino)-5-phenylpent-4-ynoic acid?
2-(benzhydrylideneamino)-5-phenylpent-4-ynoic acid has a molecular weight of 353.42 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzhydrylideneamino)-5-phenylpent-4-ynoic acid is sourced from PubChem (CID 123281578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).