methyl 2-(benzhydrylideneamino)pent-4-ynoate

C19H17NO2 — CID 10957253

IUPACmethyl 2-(benzhydrylideneamino)pent-4-ynoate
SMILESC#CCC(N=C(c1ccccc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C19H17NO2/c1-3-10-17(19(21)22-2)20-18(15-11-6-4-7-12-15)16-13-8-5-9-14-16/h1,4-9,11-14,17H,10H2,2H3
InChIKeyCGGWCZRRSPXJHV-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.09
Rot. Bonds5

About methyl 2-(benzhydrylideneamino)pent-4-ynoate

methyl 2-(benzhydrylideneamino)pent-4-ynoate (PubChem CID 10957253) has the molecular formula C19H17NO2 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 2-(benzhydrylideneamino)pent-4-ynoate.

Molecular Properties

Compound Namemethyl 2-(benzhydrylideneamino)pent-4-ynoate
PubChem CID10957253
Molecular FormulaC19H17NO2
Molecular Weight291.35 g/mol
Exact Mass291.13
IUPAC Namemethyl 2-(benzhydrylideneamino)pent-4-ynoate
SMILESC#CCC(N=C(c1ccccc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C19H17NO2/c1-3-10-17(19(21)22-2)20-18(15-11-6-4-7-12-15)16-13-8-5-9-14-16/h1,4-9,11-14,17H,10H2,2H3
InChIKeyCGGWCZRRSPXJHV-UHFFFAOYSA-N
XLogP3.09
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.09
H-Bond Donors ≤ 50
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 methyl 2-(benzhydrylideneamino)pent-4-ynoate?
The IUPAC name of methyl 2-(benzhydrylideneamino)pent-4-ynoate (CID 10957253) is methyl 2-(benzhydrylideneamino)pent-4-ynoate.
What is the SMILES notation for methyl 2-(benzhydrylideneamino)pent-4-ynoate?
The canonical SMILES for methyl 2-(benzhydrylideneamino)pent-4-ynoate is C#CCC(N=C(c1ccccc1)c1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-(benzhydrylideneamino)pent-4-ynoate?
The InChIKey is CGGWCZRRSPXJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO2/c1-3-10-17(19(21)22-2)20-18(15-11-6-4-7-12-15)16-13-8-5-9-14-16/h1,4-9,11-14,17H,10H2,2H3.
What are the key properties of methyl 2-(benzhydrylideneamino)pent-4-ynoate?
methyl 2-(benzhydrylideneamino)pent-4-ynoate has a molecular weight of 291.35 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzhydrylideneamino)pent-4-ynoate is sourced from PubChem (CID 10957253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).